benzyl N-[5-amino-1-[(4-methylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate

C21H25N3O4 — CID 3559551

IUPACbenzyl N-[5-amino-1-[(4-methylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCc1ccc(CNC(=O)C(CCC(N)=O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H25N3O4/c1-15-7-9-16(10-8-15)13-23-20(26)18(11-12-19(22)25)24-21(27)28-14-17-5-3-2-4-6-17/h2-10,18H,11-14H2,1H3,(H2,22,25)(H,23,26)(H,24,27)
InChIKeyUBVGRNFABPUSIO-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.17
Rot. Bonds9

About benzyl N-[5-amino-1-[(4-methylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate

benzyl N-[5-amino-1-[(4-methylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 3559551) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is benzyl N-[5-amino-1-[(4-methylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-amino-1-[(4-methylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID3559551
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Namebenzyl N-[5-amino-1-[(4-methylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCc1ccc(CNC(=O)C(CCC(N)=O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H25N3O4/c1-15-7-9-16(10-8-15)13-23-20(26)18(11-12-19(22)25)24-21(27)28-14-17-5-3-2-4-6-17/h2-10,18H,11-14H2,1H3,(H2,22,25)(H,23,26)(H,24,27)
InChIKeyUBVGRNFABPUSIO-UHFFFAOYSA-N
XLogP2.17
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

CID 462382
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CID 72430
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CID 73364
CID 73364
CID 122019
CID 122019
CID 9868928
CID 9868928
CID 490002
CID 490002
CID 11444450
CID 11444450
CID 444425
CID 444425
CID 5287438
CID 5287438
CID 7272330
CID 7272330
CID 56947089
CID 56947089
CID 11754711
CID 11754711

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-amino-1-[(4-methylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[5-amino-1-[(4-methylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate (CID 3559551) is benzyl N-[5-amino-1-[(4-methylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[5-amino-1-[(4-methylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[5-amino-1-[(4-methylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate is Cc1ccc(CNC(=O)C(CCC(N)=O)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[5-amino-1-[(4-methylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is UBVGRNFABPUSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15-7-9-16(10-8-15)13-23-20(26)18(11-12-19(22)25)24-21(27)28-14-17-5-3-2-4-6-17/h2-10,18H,11-14H2,1H3,(H2,22,25)(H,23,26)(H,24,27).
What are the key properties of benzyl N-[5-amino-1-[(4-methylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate?
benzyl N-[5-amino-1-[(4-methylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 383.45 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-amino-1-[(4-methylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 3559551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).