N-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide

C17H19ClN4O3 — CID 58654086

IUPACN-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(O)cc(Cl)c2)c(NCCO)c1
InChIInChI=1S/C17H19ClN4O3/c18-13-5-12(6-14(24)8-13)17(25)22-9-11-2-1-10(16(19)20)7-15(11)21-3-4-23/h1-2,5-8,21,23-24H,3-4,9H2,(H3,19,20)(H,22,25)
InChIKeyMRKKBPSSWMRGLI-UHFFFAOYSA-N
MW362.82 g/mol
LogP1.66
Rot. Bonds7

About N-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide

N-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide (PubChem CID 58654086) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is N-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide.

Molecular Properties

Compound NameN-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide
PubChem CID58654086
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC NameN-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(O)cc(Cl)c2)c(NCCO)c1
InChIInChI=1S/C17H19ClN4O3/c18-13-5-12(6-14(24)8-13)17(25)22-9-11-2-1-10(16(19)20)7-15(11)21-3-4-23/h1-2,5-8,21,23-24H,3-4,9H2,(H3,19,20)(H,22,25)
InChIKeyMRKKBPSSWMRGLI-UHFFFAOYSA-N
XLogP1.66
TPSA131.46 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.82
LogP ≤ 51.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11338547
N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide
CID 58653912
2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid
CID 11221492
N-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide
CID 58653887
acetic acid;N-[[4-carbamimidoyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]amino]phenyl]methyl]-3-chlorobenzamide
CID 11634949
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide
CID 58654008
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide
CID 11691882
2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid
CID 58653987
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide;azane;hydrochloride
CID 162306640
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-5-hydroxy-N-phenylbenzamide;hydrochloride
CID 69346698
N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide
CID 58653927
N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide
CID 58653977

Frequently Asked Questions

What is the IUPAC name of N-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide?
The IUPAC name of N-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide (CID 58654086) is N-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide.
What is the SMILES notation for N-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide?
The canonical SMILES for N-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide is [H]/N=C(\N)c1ccc(CNC(=O)c2cc(O)cc(Cl)c2)c(NCCO)c1.
What is the InChIKey of N-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide?
The InChIKey is MRKKBPSSWMRGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c18-13-5-12(6-14(24)8-13)17(25)22-9-11-2-1-10(16(19)20)7-15(11)21-3-4-23/h1-2,5-8,21,23-24H,3-4,9H2,(H3,19,20)(H,22,25).
What are the key properties of N-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide?
N-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide has a molecular weight of 362.82 g/mol, XLogP of 1.66, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide is sourced from PubChem (CID 58654086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).