N-(1-amino-2-oxoethyl)-2-hydroxy-4-methoxy-5-propan-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzenecarboximidamide

C24H32N4O3 — CID 143939976

IUPACN-(1-amino-2-oxoethyl)-2-hydroxy-4-methoxy-5-propan-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzenecarboximidamide
SMILES[H]/N=C(\c1cc(C(C)C)c(OC)cc1O)N(c1ccc(CN2CCCC2)cc1)C(N)C=O
InChIInChI=1S/C24H32N4O3/c1-16(2)19-12-20(21(30)13-22(19)31-3)24(26)28(23(25)15-29)18-8-6-17(7-9-18)14-27-10-4-5-11-27/h6-9,12-13,15-16,23,26,30H,4-5,10-11,14,25H2,1-3H3/b26-24+
InChIKeyQORHYTPFHBJXRQ-SHHOIMCASA-N
MW424.55 g/mol
LogP3.44
Rot. Bonds8

About N-(1-amino-2-oxoethyl)-2-hydroxy-4-methoxy-5-propan-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzenecarboximidamide

N-(1-amino-2-oxoethyl)-2-hydroxy-4-methoxy-5-propan-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzenecarboximidamide (PubChem CID 143939976) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-(1-amino-2-oxoethyl)-2-hydroxy-4-methoxy-5-propan-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-(1-amino-2-oxoethyl)-2-hydroxy-4-methoxy-5-propan-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzenecarboximidamide
PubChem CID143939976
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC NameN-(1-amino-2-oxoethyl)-2-hydroxy-4-methoxy-5-propan-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzenecarboximidamide
SMILES[H]/N=C(\c1cc(C(C)C)c(OC)cc1O)N(c1ccc(CN2CCCC2)cc1)C(N)C=O
InChIInChI=1S/C24H32N4O3/c1-16(2)19-12-20(21(30)13-22(19)31-3)24(26)28(23(25)15-29)18-8-6-17(7-9-18)14-27-10-4-5-11-27/h6-9,12-13,15-16,23,26,30H,4-5,10-11,14,25H2,1-3H3/b26-24+
InChIKeyQORHYTPFHBJXRQ-SHHOIMCASA-N
XLogP3.44
TPSA102.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide
CID 143939850
1-[[4-[[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-(2-oxoethanimidoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 143939902
N-cyclopropyl-2-[2-fluoro-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-iminoacetamide
CID 136652605
N-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide
CID 155064571
2-hydroxy-4-methoxy-N-(2-methoxyethanimidoyl)-5-propan-2-yl-N-(4-sulfanylphenyl)benzenecarboximidamide
CID 136631609
2-methoxy-4-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 106790530
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 133186501
N-ethyl-2-[N-(5-ethyl-4-hydroxy-2-methoxybenzenecarboximidoyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]anilino]-2-iminoacetamide
CID 167018945
2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzenecarboximidamide
CID 106790543
5-(azetidin-1-ylmethyl)-2-methoxybenzaldehyde
CID 153327457
4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]benzoic acid;N-methylethanamine
CID 142606011
1-aminoethylidene-[4-[[4-(3-carboxypropanoyl)piperazin-1-yl]methyl]phenyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)azanium
CID 163534878

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-oxoethyl)-2-hydroxy-4-methoxy-5-propan-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzenecarboximidamide?
The IUPAC name of N-(1-amino-2-oxoethyl)-2-hydroxy-4-methoxy-5-propan-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzenecarboximidamide (CID 143939976) is N-(1-amino-2-oxoethyl)-2-hydroxy-4-methoxy-5-propan-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzenecarboximidamide.
What is the SMILES notation for N-(1-amino-2-oxoethyl)-2-hydroxy-4-methoxy-5-propan-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzenecarboximidamide?
The canonical SMILES for N-(1-amino-2-oxoethyl)-2-hydroxy-4-methoxy-5-propan-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzenecarboximidamide is [H]/N=C(\c1cc(C(C)C)c(OC)cc1O)N(c1ccc(CN2CCCC2)cc1)C(N)C=O.
What is the InChIKey of N-(1-amino-2-oxoethyl)-2-hydroxy-4-methoxy-5-propan-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzenecarboximidamide?
The InChIKey is QORHYTPFHBJXRQ-SHHOIMCASA-N. The full InChI is InChI=1S/C24H32N4O3/c1-16(2)19-12-20(21(30)13-22(19)31-3)24(26)28(23(25)15-29)18-8-6-17(7-9-18)14-27-10-4-5-11-27/h6-9,12-13,15-16,23,26,30H,4-5,10-11,14,25H2,1-3H3/b26-24+.
What are the key properties of N-(1-amino-2-oxoethyl)-2-hydroxy-4-methoxy-5-propan-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzenecarboximidamide?
N-(1-amino-2-oxoethyl)-2-hydroxy-4-methoxy-5-propan-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzenecarboximidamide has a molecular weight of 424.55 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-oxoethyl)-2-hydroxy-4-methoxy-5-propan-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzenecarboximidamide is sourced from PubChem (CID 143939976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).