N-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide

C25H36N6O3 — CID 155064571

IUPACN-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide
SMILES[H]/N=C(/c1cc(C(C)C)c(O)cc1O)N(N)c1ccc(CN2CCN(C(=O)CCCN)CC2)cc1
InChIInChI=1S/C25H36N6O3/c1-17(2)20-14-21(23(33)15-22(20)32)25(27)31(28)19-7-5-18(6-8-19)16-29-10-12-30(13-11-29)24(34)4-3-9-26/h5-8,14-15,17,27,32-33H,3-4,9-13,16,26,28H2,1-2H3/b27-25-
InChIKeyJNFZWELCWCZLMX-RFBIWTDZSA-N
MW468.60 g/mol
LogP2.31
Rot. Bonds8

About N-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide

N-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide (PubChem CID 155064571) has the molecular formula C25H36N6O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide.

Molecular Properties

Compound NameN-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide
PubChem CID155064571
Molecular FormulaC25H36N6O3
Molecular Weight468.60 g/mol
Exact Mass468.28
IUPAC NameN-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide
SMILES[H]/N=C(/c1cc(C(C)C)c(O)cc1O)N(N)c1ccc(CN2CCN(C(=O)CCCN)CC2)cc1
InChIInChI=1S/C25H36N6O3/c1-17(2)20-14-21(23(33)15-22(20)32)25(27)31(28)19-7-5-18(6-8-19)16-29-10-12-30(13-11-29)24(34)4-3-9-26/h5-8,14-15,17,27,32-33H,3-4,9-13,16,26,28H2,1-2H3/b27-25-
InChIKeyJNFZWELCWCZLMX-RFBIWTDZSA-N
XLogP2.31
TPSA143.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[2-[2-[3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]formamide
CID 177202135
1-aminoethylidene-[4-[[4-(3-carboxypropanoyl)piperazin-1-yl]methyl]phenyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)azanium
CID 163534878
N-(1-amino-2-oxoethyl)-2-hydroxy-4-methoxy-5-propan-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzenecarboximidamide
CID 143939976
4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;dihydrochloride
CID 137003860
N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-[4-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]-4-oxobutanamide
CID 176679971
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;hydrochloride
CID 46915025
4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838924
4-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119832689
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 24891186
N-[4-[[4-[4-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide
CID 176679816
2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide
CID 143939850
2-[4-[[4-[4-[2-[[7-(8-chloronaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide
CID 167011291

Frequently Asked Questions

What is the IUPAC name of N-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide?
The IUPAC name of N-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide (CID 155064571) is N-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide.
What is the SMILES notation for N-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide?
The canonical SMILES for N-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide is [H]/N=C(/c1cc(C(C)C)c(O)cc1O)N(N)c1ccc(CN2CCN(C(=O)CCCN)CC2)cc1.
What is the InChIKey of N-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide?
The InChIKey is JNFZWELCWCZLMX-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H36N6O3/c1-17(2)20-14-21(23(33)15-22(20)32)25(27)31(28)19-7-5-18(6-8-19)16-29-10-12-30(13-11-29)24(34)4-3-9-26/h5-8,14-15,17,27,32-33H,3-4,9-13,16,26,28H2,1-2H3/b27-25-.
What are the key properties of N-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide?
N-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide has a molecular weight of 468.60 g/mol, XLogP of 2.31, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide is sourced from PubChem (CID 155064571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).