N-(4-carbamimidoylphenyl)-2-phenyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)propanediamide

C27H28N4O3 — CID 142132970

IUPACN-(4-carbamimidoylphenyl)-2-phenyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(C(=O)NCc2ccc3c(c2)CCCCO3)c2ccccc2)cc1
InChIInChI=1S/C27H28N4O3/c28-25(29)20-10-12-22(13-11-20)31-27(33)24(19-6-2-1-3-7-19)26(32)30-17-18-9-14-23-21(16-18)8-4-5-15-34-23/h1-3,6-7,9-14,16,24H,4-5,8,15,17H2,(H3,28,29)(H,30,32)(H,31,33)
InChIKeyOPBRIFNSHGIBEV-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.72
Rot. Bonds7

About N-(4-carbamimidoylphenyl)-2-phenyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)propanediamide

N-(4-carbamimidoylphenyl)-2-phenyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)propanediamide (PubChem CID 142132970) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-2-phenyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)propanediamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-2-phenyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)propanediamide
PubChem CID142132970
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC NameN-(4-carbamimidoylphenyl)-2-phenyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(C(=O)NCc2ccc3c(c2)CCCCO3)c2ccccc2)cc1
InChIInChI=1S/C27H28N4O3/c28-25(29)20-10-12-22(13-11-20)31-27(33)24(19-6-2-1-3-7-19)26(32)30-17-18-9-14-23-21(16-18)8-4-5-15-34-23/h1-3,6-7,9-14,16,24H,4-5,8,15,17H2,(H3,28,29)(H,30,32)(H,31,33)
InChIKeyOPBRIFNSHGIBEV-UHFFFAOYSA-N
XLogP3.72
TPSA117.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-2-phenyl-N'-[(2-phenylphenyl)methyl]propanediamide
CID 59110621
N-(4-carbamimidoylphenyl)-N'-[(3-nitrophenyl)methyl]-2-phenylpropanediamide;formic acid
CID 162119331
N-(4-carbamimidoylphenyl)-2-phenyl-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanediamide
CID 59110644
N-(4-carbamimidoylphenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-phenylpropanediamide
CID 59110614
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-phenyl-2-(tetrazol-1-yl)acetamide
CID 91789332
3-amino-N-(2,3-dihydro-1-benzofuran-5-yl)-2-phenylpropanamide
CID 62879061
3-amino-N-(3,4-dihydro-2H-chromen-6-ylmethyl)propanamide
CID 82496307
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
CID 115141351
N'-(4-carbamimidoylphenyl)-N-[(3-phenylphenyl)methyl]propanediamide
CID 59110661
2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide
CID 118096760
phenyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate
CID 110787080
(E)-4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-oxobut-2-enoic acid
CID 115177230

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-2-phenyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)propanediamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-2-phenyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)propanediamide (CID 142132970) is N-(4-carbamimidoylphenyl)-2-phenyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)propanediamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-2-phenyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)propanediamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-2-phenyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)propanediamide is [H]/N=C(\N)c1ccc(NC(=O)C(C(=O)NCc2ccc3c(c2)CCCCO3)c2ccccc2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-2-phenyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)propanediamide?
The InChIKey is OPBRIFNSHGIBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c28-25(29)20-10-12-22(13-11-20)31-27(33)24(19-6-2-1-3-7-19)26(32)30-17-18-9-14-23-21(16-18)8-4-5-15-34-23/h1-3,6-7,9-14,16,24H,4-5,8,15,17H2,(H3,28,29)(H,30,32)(H,31,33).
What are the key properties of N-(4-carbamimidoylphenyl)-2-phenyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)propanediamide?
N-(4-carbamimidoylphenyl)-2-phenyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)propanediamide has a molecular weight of 456.55 g/mol, XLogP of 3.72, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-2-phenyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)propanediamide is sourced from PubChem (CID 142132970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).