tert-butyl N-[2-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]benzoyl]amino]-3-methylphenyl]carbamate

C28H40N4O4 — CID 145482019

IUPACtert-butyl N-[2-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]benzoyl]amino]-3-methylphenyl]carbamate
SMILESCc1cccc(NC(=O)OC(C)(C)C)c1NC(=O)c1ccc(C(=O)NCCN(C(C)C)C(C)C)cc1
InChIInChI=1S/C28H40N4O4/c1-18(2)32(19(3)4)17-16-29-25(33)21-12-14-22(15-13-21)26(34)31-24-20(5)10-9-11-23(24)30-27(35)36-28(6,7)8/h9-15,18-19H,16-17H2,1-8H3,(H,29,33)(H,30,35)(H,31,34)
InChIKeySJSSJEPYNBJJGW-UHFFFAOYSA-N
MW496.65 g/mol
LogP5.44
Rot. Bonds9

About tert-butyl N-[2-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]benzoyl]amino]-3-methylphenyl]carbamate

tert-butyl N-[2-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]benzoyl]amino]-3-methylphenyl]carbamate (PubChem CID 145482019) has the molecular formula C28H40N4O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]benzoyl]amino]-3-methylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]benzoyl]amino]-3-methylphenyl]carbamate
PubChem CID145482019
Molecular FormulaC28H40N4O4
Molecular Weight496.65 g/mol
Exact Mass496.30
IUPAC Nametert-butyl N-[2-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]benzoyl]amino]-3-methylphenyl]carbamate
SMILESCc1cccc(NC(=O)OC(C)(C)C)c1NC(=O)c1ccc(C(=O)NCCN(C(C)C)C(C)C)cc1
InChIInChI=1S/C28H40N4O4/c1-18(2)32(19(3)4)17-16-29-25(33)21-12-14-22(15-13-21)26(34)31-24-20(5)10-9-11-23(24)30-27(35)36-28(6,7)8/h9-15,18-19H,16-17H2,1-8H3,(H,29,33)(H,30,35)(H,31,34)
InChIKeySJSSJEPYNBJJGW-UHFFFAOYSA-N
XLogP5.44
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
tert-butyl N-[2-[(3-methylbenzoyl)amino]ethyl]carbamate
CID 71248417
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate
CID 55736690
tert-butyl N-(2-tert-butylsulfonyl-3-methylphenyl)carbamate
CID 14267498
tert-butyl N-[1-[2-[(4-hydroxybenzoyl)amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 55869614
tert-butyl N-[2-(hydroxymethyl)-3-methylphenyl]carbamate
CID 14368463
tert-butyl N-(2-methyl-6-propan-2-ylphenyl)carbamate
CID 65142644
tert-butyl N-[7-(propan-2-ylcarbamoyl)naphthalen-1-yl]carbamate
CID 150294769
tert-butyl N-(2-amino-3-methylphenyl)carbamate
CID 76849218
tert-butyl N-[4-[[2-methyl-6-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]phenyl]carbamate
CID 56568370
tert-butyl N-[2-[2-[(3-methylbenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917372

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]benzoyl]amino]-3-methylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]benzoyl]amino]-3-methylphenyl]carbamate (CID 145482019) is tert-butyl N-[2-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]benzoyl]amino]-3-methylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]benzoyl]amino]-3-methylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]benzoyl]amino]-3-methylphenyl]carbamate is Cc1cccc(NC(=O)OC(C)(C)C)c1NC(=O)c1ccc(C(=O)NCCN(C(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]benzoyl]amino]-3-methylphenyl]carbamate?
The InChIKey is SJSSJEPYNBJJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O4/c1-18(2)32(19(3)4)17-16-29-25(33)21-12-14-22(15-13-21)26(34)31-24-20(5)10-9-11-23(24)30-27(35)36-28(6,7)8/h9-15,18-19H,16-17H2,1-8H3,(H,29,33)(H,30,35)(H,31,34).
What are the key properties of tert-butyl N-[2-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]benzoyl]amino]-3-methylphenyl]carbamate?
tert-butyl N-[2-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]benzoyl]amino]-3-methylphenyl]carbamate has a molecular weight of 496.65 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]benzoyl]amino]-3-methylphenyl]carbamate is sourced from PubChem (CID 145482019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).