1-[3-[[3-[(N'-methyl-N-phenylcarbamimidoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea

C29H34N6O2 — CID 10625155

IUPAC1-[3-[[3-[(N'-methyl-N-phenylcarbamimidoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea
SMILESC/N=C(\Nc1ccccc1)NC1CCc2ccccc2N(Cc2cccc(NC(=O)NC(C)C)c2)C1=O
InChIInChI=1S/C29H34N6O2/c1-20(2)31-29(37)33-24-14-9-10-21(18-24)19-35-26-15-8-7-11-22(26)16-17-25(27(35)36)34-28(30-3)32-23-12-5-4-6-13-23/h4-15,18,20,25H,16-17,19H2,1-3H3,(H2,30,32,34)(H2,31,33,37)
InChIKeyQXXWNMDFYAQKKE-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.75
Rot. Bonds6

About 1-[3-[[3-[(N'-methyl-N-phenylcarbamimidoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea

1-[3-[[3-[(N'-methyl-N-phenylcarbamimidoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 10625155) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 1-[3-[[3-[(N'-methyl-N-phenylcarbamimidoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-[[3-[(N'-methyl-N-phenylcarbamimidoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea
PubChem CID10625155
Molecular FormulaC29H34N6O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC Name1-[3-[[3-[(N'-methyl-N-phenylcarbamimidoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea
SMILESC/N=C(\Nc1ccccc1)NC1CCc2ccccc2N(Cc2cccc(NC(=O)NC(C)C)c2)C1=O
InChIInChI=1S/C29H34N6O2/c1-20(2)31-29(37)33-24-14-9-10-21(18-24)19-35-26-15-8-7-11-22(26)16-17-25(27(35)36)34-28(30-3)32-23-12-5-4-6-13-23/h4-15,18,20,25H,16-17,19H2,1-3H3,(H2,30,32,34)(H2,31,33,37)
InChIKeyQXXWNMDFYAQKKE-UHFFFAOYSA-N
XLogP4.75
TPSA97.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 1-[3-[[3-[(N'-methyl-N-phenylcarbamimidoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-[[3-[(N'-methyl-N-phenylcarbamimidoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea (CID 10625155) is 1-[3-[[3-[(N'-methyl-N-phenylcarbamimidoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-[[3-[(N'-methyl-N-phenylcarbamimidoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-[[3-[(N'-methyl-N-phenylcarbamimidoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea is C/N=C(\Nc1ccccc1)NC1CCc2ccccc2N(Cc2cccc(NC(=O)NC(C)C)c2)C1=O.
What is the InChIKey of 1-[3-[[3-[(N'-methyl-N-phenylcarbamimidoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is QXXWNMDFYAQKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-20(2)31-29(37)33-24-14-9-10-21(18-24)19-35-26-15-8-7-11-22(26)16-17-25(27(35)36)34-28(30-3)32-23-12-5-4-6-13-23/h4-15,18,20,25H,16-17,19H2,1-3H3,(H2,30,32,34)(H2,31,33,37).
What are the key properties of 1-[3-[[3-[(N'-methyl-N-phenylcarbamimidoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea?
1-[3-[[3-[(N'-methyl-N-phenylcarbamimidoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 498.63 g/mol, XLogP of 4.75, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[(N'-methyl-N-phenylcarbamimidoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 10625155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).