N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]-3-methylbenzamide

C26H28N6O3 — CID 22713568

IUPACN-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]-3-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)NCC(=O)NC(C)c2ccc(NC(=O)c3cccc(C)c3)cc2)cc1
InChIInChI=1S/C26H28N6O3/c1-16-4-3-5-20(14-16)25(34)31-21-10-6-18(7-11-21)17(2)30-23(33)15-29-26(35)32-22-12-8-19(9-13-22)24(27)28/h3-14,17H,15H2,1-2H3,(H3,27,28)(H,30,33)(H,31,34)(H2,29,32,35)
InChIKeyMMILNCNDWFWTQI-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.53
Rot. Bonds8

About N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]-3-methylbenzamide

N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]-3-methylbenzamide (PubChem CID 22713568) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]-3-methylbenzamide
PubChem CID22713568
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC NameN-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]-3-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)NCC(=O)NC(C)c2ccc(NC(=O)c3cccc(C)c3)cc2)cc1
InChIInChI=1S/C26H28N6O3/c1-16-4-3-5-20(14-16)25(34)31-21-10-6-18(7-11-21)17(2)30-23(33)15-29-26(35)32-22-12-8-19(9-13-22)24(27)28/h3-14,17H,15H2,1-2H3,(H3,27,28)(H,30,33)(H,31,34)(H2,29,32,35)
InChIKeyMMILNCNDWFWTQI-UHFFFAOYSA-N
XLogP3.53
TPSA149.20 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 53.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]-3-methylbenzamide?
The IUPAC name of N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]-3-methylbenzamide (CID 22713568) is N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]-3-methylbenzamide is [H]/N=C(\N)c1ccc(NC(=O)NCC(=O)NC(C)c2ccc(NC(=O)c3cccc(C)c3)cc2)cc1.
What is the InChIKey of N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]-3-methylbenzamide?
The InChIKey is MMILNCNDWFWTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-16-4-3-5-20(14-16)25(34)31-21-10-6-18(7-11-21)17(2)30-23(33)15-29-26(35)32-22-12-8-19(9-13-22)24(27)28/h3-14,17H,15H2,1-2H3,(H3,27,28)(H,30,33)(H,31,34)(H2,29,32,35).
What are the key properties of N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]-3-methylbenzamide?
N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]-3-methylbenzamide has a molecular weight of 472.55 g/mol, XLogP of 3.53, 8 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 22713568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).