N-(4-carbamimidoylphenyl)-N'-[(2-chloro-6-phenoxyphenyl)methyl]-2-phenylpropanediamide;formic acid

C30H27ClN4O5 — CID 162107010

IUPACN-(4-carbamimidoylphenyl)-N'-[(2-chloro-6-phenoxyphenyl)methyl]-2-phenylpropanediamide;formic acid
SMILESO=CO.[H]/N=C(\N)c1ccc(NC(=O)C(C(=O)NCc2c(Cl)cccc2Oc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H25ClN4O3.CH2O2/c30-24-12-7-13-25(37-22-10-5-2-6-11-22)23(24)18-33-28(35)26(19-8-3-1-4-9-19)29(36)34-21-16-14-20(15-17-21)27(31)32;2-1-3/h1-17,26H,18H2,(H3,31,32)(H,33,35)(H,34,36);1H,(H,2,3)
InChIKeyZFQIHBREECCTPZ-UHFFFAOYSA-N
MW559.02 g/mol
LogP5.16
Rot. Bonds9

About N-(4-carbamimidoylphenyl)-N'-[(2-chloro-6-phenoxyphenyl)methyl]-2-phenylpropanediamide;formic acid

N-(4-carbamimidoylphenyl)-N'-[(2-chloro-6-phenoxyphenyl)methyl]-2-phenylpropanediamide;formic acid (PubChem CID 162107010) has the molecular formula C30H27ClN4O5 and a molecular weight of 559.02 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-[(2-chloro-6-phenoxyphenyl)methyl]-2-phenylpropanediamide;formic acid.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-N'-[(2-chloro-6-phenoxyphenyl)methyl]-2-phenylpropanediamide;formic acid
PubChem CID162107010
Molecular FormulaC30H27ClN4O5
Molecular Weight559.02 g/mol
Exact Mass558.17
IUPAC NameN-(4-carbamimidoylphenyl)-N'-[(2-chloro-6-phenoxyphenyl)methyl]-2-phenylpropanediamide;formic acid
SMILESO=CO.[H]/N=C(\N)c1ccc(NC(=O)C(C(=O)NCc2c(Cl)cccc2Oc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H25ClN4O3.CH2O2/c30-24-12-7-13-25(37-22-10-5-2-6-11-22)23(24)18-33-28(35)26(19-8-3-1-4-9-19)29(36)34-21-16-14-20(15-17-21)27(31)32;2-1-3/h1-17,26H,18H2,(H3,31,32)(H,33,35)(H,34,36);1H,(H,2,3)
InChIKeyZFQIHBREECCTPZ-UHFFFAOYSA-N
XLogP5.16
TPSA154.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.02
LogP ≤ 55.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-carbamimidoylphenyl)-N'-[(3-nitrophenyl)methyl]-2-phenylpropanediamide;formic acid
CID 162119331
N-(4-carbamimidoylphenyl)-2-phenyl-N'-[(2-phenylphenyl)methyl]propanediamide
CID 59110621
1-[(2-chloro-6-phenoxyphenyl)methyl]-3-phenylurea
CID 2811720
N-(4-carbamimidoylphenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-phenylpropanediamide
CID 59110614
N-(4-carbamimidoylphenyl)-2-phenyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)propanediamide
CID 142132970
4-(2-phenoxybenzoyl)benzenecarboximidamide
CID 71388814
2-chloro-6-phenoxybenzenecarboximidamide
CID 53416807
(2R)-2-amino-N-[(2-chloro-6-methoxyphenyl)methyl]-2-phenylacetamide
CID 103292472
4-(3-chloro-2-fluorophenoxy)benzenecarboximidamide
CID 116689225
1-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methyl]-3-(4-chlorophenyl)urea
CID 2806109
hydrazine;4-[(4-phenoxyphenyl)methylamino]benzenecarboximidamide
CID 142938635
N-[(2-chloro-6-phenoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63552374

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-[(2-chloro-6-phenoxyphenyl)methyl]-2-phenylpropanediamide;formic acid?
The IUPAC name of N-(4-carbamimidoylphenyl)-N'-[(2-chloro-6-phenoxyphenyl)methyl]-2-phenylpropanediamide;formic acid (CID 162107010) is N-(4-carbamimidoylphenyl)-N'-[(2-chloro-6-phenoxyphenyl)methyl]-2-phenylpropanediamide;formic acid.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-[(2-chloro-6-phenoxyphenyl)methyl]-2-phenylpropanediamide;formic acid?
The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-[(2-chloro-6-phenoxyphenyl)methyl]-2-phenylpropanediamide;formic acid is O=CO.[H]/N=C(\N)c1ccc(NC(=O)C(C(=O)NCc2c(Cl)cccc2Oc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-[(2-chloro-6-phenoxyphenyl)methyl]-2-phenylpropanediamide;formic acid?
The InChIKey is ZFQIHBREECCTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O3.CH2O2/c30-24-12-7-13-25(37-22-10-5-2-6-11-22)23(24)18-33-28(35)26(19-8-3-1-4-9-19)29(36)34-21-16-14-20(15-17-21)27(31)32;2-1-3/h1-17,26H,18H2,(H3,31,32)(H,33,35)(H,34,36);1H,(H,2,3).
What are the key properties of N-(4-carbamimidoylphenyl)-N'-[(2-chloro-6-phenoxyphenyl)methyl]-2-phenylpropanediamide;formic acid?
N-(4-carbamimidoylphenyl)-N'-[(2-chloro-6-phenoxyphenyl)methyl]-2-phenylpropanediamide;formic acid has a molecular weight of 559.02 g/mol, XLogP of 5.16, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-N'-[(2-chloro-6-phenoxyphenyl)methyl]-2-phenylpropanediamide;formic acid is sourced from PubChem (CID 162107010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).