1-aminoethylidene-[4-[[4-(3-carboxypropanoyl)piperazin-1-yl]methyl]phenyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)azanium

C27H36N5O5+ — CID 163534878

IUPAC1-aminoethylidene-[4-[[4-(3-carboxypropanoyl)piperazin-1-yl]methyl]phenyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)azanium
SMILES[H]/N=C(c1cc(C(C)C)c(O)cc1O)/[N+](=C(\C)N)c1ccc(CN2CCN(C(=O)CCC(=O)O)CC2)cc1
InChIInChI=1S/C27H35N5O5/c1-17(2)21-14-22(24(34)15-23(21)33)27(29)32(18(3)28)20-6-4-19(5-7-20)16-30-10-12-31(13-11-30)25(35)8-9-26(36)37/h4-7,14-15,17,28H,8-13,16H2,1-3H3,(H4,29,33,34,36,37)/p+1
InChIKeyXGCUISKATZCKCH-UHFFFAOYSA-O
MW510.62 g/mol
LogP2.78
Rot. Bonds8

About 1-aminoethylidene-[4-[[4-(3-carboxypropanoyl)piperazin-1-yl]methyl]phenyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)azanium

1-aminoethylidene-[4-[[4-(3-carboxypropanoyl)piperazin-1-yl]methyl]phenyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)azanium (PubChem CID 163534878) has the molecular formula C27H36N5O5+ and a molecular weight of 510.62 g/mol. Its IUPAC name is 1-aminoethylidene-[4-[[4-(3-carboxypropanoyl)piperazin-1-yl]methyl]phenyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)azanium.

Molecular Properties

Compound Name1-aminoethylidene-[4-[[4-(3-carboxypropanoyl)piperazin-1-yl]methyl]phenyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)azanium
PubChem CID163534878
Molecular FormulaC27H36N5O5+
Molecular Weight510.62 g/mol
Exact Mass510.27
IUPAC Name1-aminoethylidene-[4-[[4-(3-carboxypropanoyl)piperazin-1-yl]methyl]phenyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)azanium
SMILES[H]/N=C(c1cc(C(C)C)c(O)cc1O)/[N+](=C(\C)N)c1ccc(CN2CCN(C(=O)CCC(=O)O)CC2)cc1
InChIInChI=1S/C27H35N5O5/c1-17(2)21-14-22(24(34)15-23(21)33)27(29)32(18(3)28)20-6-4-19(5-7-20)16-30-10-12-31(13-11-30)25(35)8-9-26(36)37/h4-7,14-15,17,28H,8-13,16H2,1-3H3,(H4,29,33,34,36,37)/p+1
InChIKeyXGCUISKATZCKCH-UHFFFAOYSA-O
XLogP2.78
TPSA154.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide
CID 155064571
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
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;hydrochloride
CID 46915025
4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-formyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butanoic acid
CID 162740630
3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43396140
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 24891186
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
1-(4-benzylpiperazin-1-yl)-5-methylhexan-1-one
CID 143244837
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
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one
CID 28917407
4-[[4-[(Z)-3-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-iminobut-2-en-2-yl]phenyl]methyl]piperazine-1-carboxylic acid;5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 144807633

Frequently Asked Questions

What is the IUPAC name of 1-aminoethylidene-[4-[[4-(3-carboxypropanoyl)piperazin-1-yl]methyl]phenyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)azanium?
The IUPAC name of 1-aminoethylidene-[4-[[4-(3-carboxypropanoyl)piperazin-1-yl]methyl]phenyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)azanium (CID 163534878) is 1-aminoethylidene-[4-[[4-(3-carboxypropanoyl)piperazin-1-yl]methyl]phenyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)azanium.
What is the SMILES notation for 1-aminoethylidene-[4-[[4-(3-carboxypropanoyl)piperazin-1-yl]methyl]phenyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)azanium?
The canonical SMILES for 1-aminoethylidene-[4-[[4-(3-carboxypropanoyl)piperazin-1-yl]methyl]phenyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)azanium is [H]/N=C(c1cc(C(C)C)c(O)cc1O)/[N+](=C(\C)N)c1ccc(CN2CCN(C(=O)CCC(=O)O)CC2)cc1.
What is the InChIKey of 1-aminoethylidene-[4-[[4-(3-carboxypropanoyl)piperazin-1-yl]methyl]phenyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)azanium?
The InChIKey is XGCUISKATZCKCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H35N5O5/c1-17(2)21-14-22(24(34)15-23(21)33)27(29)32(18(3)28)20-6-4-19(5-7-20)16-30-10-12-31(13-11-30)25(35)8-9-26(36)37/h4-7,14-15,17,28H,8-13,16H2,1-3H3,(H4,29,33,34,36,37)/p+1.
What are the key properties of 1-aminoethylidene-[4-[[4-(3-carboxypropanoyl)piperazin-1-yl]methyl]phenyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)azanium?
1-aminoethylidene-[4-[[4-(3-carboxypropanoyl)piperazin-1-yl]methyl]phenyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)azanium has a molecular weight of 510.62 g/mol, XLogP of 2.78, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethylidene-[4-[[4-(3-carboxypropanoyl)piperazin-1-yl]methyl]phenyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)azanium is sourced from PubChem (CID 163534878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).