(dibenzylamino) N-[3-[(dibenzylamino)oxycarbonylamino]-4-methylphenyl]carbamate

C37H36N4O4 — CID 15180712

IUPAC(dibenzylamino) N-[3-[(dibenzylamino)oxycarbonylamino]-4-methylphenyl]carbamate
SMILESCc1ccc(NC(=O)ON(Cc2ccccc2)Cc2ccccc2)cc1NC(=O)ON(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H36N4O4/c1-29-22-23-34(38-36(42)44-40(25-30-14-6-2-7-15-30)26-31-16-8-3-9-17-31)24-35(29)39-37(43)45-41(27-32-18-10-4-11-19-32)28-33-20-12-5-13-21-33/h2-24H,25-28H2,1H3,(H,38,42)(H,39,43)
InChIKeyIHDHSPSIRBVISC-UHFFFAOYSA-N
MW600.72 g/mol
LogP8.33
Rot. Bonds12

About (dibenzylamino) N-[3-[(dibenzylamino)oxycarbonylamino]-4-methylphenyl]carbamate

(dibenzylamino) N-[3-[(dibenzylamino)oxycarbonylamino]-4-methylphenyl]carbamate (PubChem CID 15180712) has the molecular formula C37H36N4O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is (dibenzylamino) N-[3-[(dibenzylamino)oxycarbonylamino]-4-methylphenyl]carbamate.

Molecular Properties

Compound Name(dibenzylamino) N-[3-[(dibenzylamino)oxycarbonylamino]-4-methylphenyl]carbamate
PubChem CID15180712
Molecular FormulaC37H36N4O4
Molecular Weight600.72 g/mol
Exact Mass600.27
IUPAC Name(dibenzylamino) N-[3-[(dibenzylamino)oxycarbonylamino]-4-methylphenyl]carbamate
SMILESCc1ccc(NC(=O)ON(Cc2ccccc2)Cc2ccccc2)cc1NC(=O)ON(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H36N4O4/c1-29-22-23-34(38-36(42)44-40(25-30-14-6-2-7-15-30)26-31-16-8-3-9-17-31)24-35(29)39-37(43)45-41(27-32-18-10-4-11-19-32)28-33-20-12-5-13-21-33/h2-24H,25-28H2,1H3,(H,38,42)(H,39,43)
InChIKeyIHDHSPSIRBVISC-UHFFFAOYSA-N
XLogP8.33
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

phenyl N-[5-(fluorooxycarbonylamino)-2-methylphenyl]carbamate
CID 66804164
N-[2-methyl-5-(2-phenylethylamino)phenyl]acetamide
CID 43735891
2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
CID 156808117
3-[benzyl(methyl)amino]-N-(2,5-dimethylphenyl)propanamide;oxalic acid
CID 171154393
N-[5-[[4-[benzyl(ethyl)amino]phenyl]methylamino]-2-methylphenyl]acetamide
CID 78895302
1-benzyl-1-carbamoyl-3-(5-fluoro-2-methylphenyl)urea
CID 167014670
2-[benzyl(methylsulfonyl)amino]-N-(3,4-dimethylphenyl)acetamide
CID 838547
2-methyl-N-[4-methyl-3-(3-phenylpropanoylamino)phenyl]propanamide
CID 46485889
(3-methyloxetan-3-yl)methyl N-[2-methyl-5-[(3-methyloxetan-3-yl)methoxycarbonylamino]phenyl]carbamate
CID 139809079
2-methyl-N-[4-methyl-3-(2-phenylethylamino)phenyl]propanamide
CID 112839414
N-(5-benzamido-2-methylphenyl)-4-(chloromethyl)benzamide
CID 22291056
2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate
CID 90222016

Frequently Asked Questions

What is the IUPAC name of (dibenzylamino) N-[3-[(dibenzylamino)oxycarbonylamino]-4-methylphenyl]carbamate?
The IUPAC name of (dibenzylamino) N-[3-[(dibenzylamino)oxycarbonylamino]-4-methylphenyl]carbamate (CID 15180712) is (dibenzylamino) N-[3-[(dibenzylamino)oxycarbonylamino]-4-methylphenyl]carbamate.
What is the SMILES notation for (dibenzylamino) N-[3-[(dibenzylamino)oxycarbonylamino]-4-methylphenyl]carbamate?
The canonical SMILES for (dibenzylamino) N-[3-[(dibenzylamino)oxycarbonylamino]-4-methylphenyl]carbamate is Cc1ccc(NC(=O)ON(Cc2ccccc2)Cc2ccccc2)cc1NC(=O)ON(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (dibenzylamino) N-[3-[(dibenzylamino)oxycarbonylamino]-4-methylphenyl]carbamate?
The InChIKey is IHDHSPSIRBVISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O4/c1-29-22-23-34(38-36(42)44-40(25-30-14-6-2-7-15-30)26-31-16-8-3-9-17-31)24-35(29)39-37(43)45-41(27-32-18-10-4-11-19-32)28-33-20-12-5-13-21-33/h2-24H,25-28H2,1H3,(H,38,42)(H,39,43).
What are the key properties of (dibenzylamino) N-[3-[(dibenzylamino)oxycarbonylamino]-4-methylphenyl]carbamate?
(dibenzylamino) N-[3-[(dibenzylamino)oxycarbonylamino]-4-methylphenyl]carbamate has a molecular weight of 600.72 g/mol, XLogP of 8.33, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (dibenzylamino) N-[3-[(dibenzylamino)oxycarbonylamino]-4-methylphenyl]carbamate is sourced from PubChem (CID 15180712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).