tert-butyl N-[3-[[2-[[(E)-4-methylpent-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate

C21H31N3O4 — CID 108921123

IUPACtert-butyl N-[3-[[2-[[(E)-4-methylpent-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCC(C)/C=C/C(=O)Nc1ccccc1CNC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O4/c1-15(2)10-11-19(26)24-17-9-7-6-8-16(17)14-23-18(25)12-13-22-20(27)28-21(3,4)5/h6-11,15H,12-14H2,1-5H3,(H,22,27)(H,23,25)(H,24,26)/b11-10+
InChIKeyQCDFBRWJRDZZHW-ZHACJKMWSA-N
MW389.50 g/mol
LogP3.37
Rot. Bonds8

About tert-butyl N-[3-[[2-[[(E)-4-methylpent-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[2-[[(E)-4-methylpent-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate (PubChem CID 108921123) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[[(E)-4-methylpent-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-[[(E)-4-methylpent-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
PubChem CID108921123
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nametert-butyl N-[3-[[2-[[(E)-4-methylpent-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCC(C)/C=C/C(=O)Nc1ccccc1CNC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O4/c1-15(2)10-11-19(26)24-17-9-7-6-8-16(17)14-23-18(25)12-13-22-20(27)28-21(3,4)5/h6-11,15H,12-14H2,1-5H3,(H,22,27)(H,23,25)(H,24,26)/b11-10+
InChIKeyQCDFBRWJRDZZHW-ZHACJKMWSA-N
XLogP3.37
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-oxo-3-[2-[(3-phenoxypropanoylamino)methyl]anilino]propyl]carbamate
CID 108920928
tert-butyl N-[3-oxo-3-[[2-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108920927
tert-butyl N-[3-oxo-3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylamino]propyl]carbamate
CID 108920923
tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921049
tert-butyl N-[2-oxo-2-[[2-[[(E)-pent-2-enoyl]amino]phenyl]methylamino]ethyl]carbamate
CID 108918244
tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920777
tert-butyl N-[3-[[2-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921057
tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate
CID 108920770
tert-butyl N-[2-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918228
(E)-4-methyl-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide
CID 108934341
tert-butyl N-[2-[2-[(3-methoxypropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918087
tert-butyl N-[3-[2-[(2-methylprop-2-enoylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108921120

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[[(E)-4-methylpent-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-[[(E)-4-methylpent-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate (CID 108921123) is tert-butyl N-[3-[[2-[[(E)-4-methylpent-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-[[(E)-4-methylpent-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-[[(E)-4-methylpent-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate is CC(C)/C=C/C(=O)Nc1ccccc1CNC(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[2-[[(E)-4-methylpent-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is QCDFBRWJRDZZHW-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-15(2)10-11-19(26)24-17-9-7-6-8-16(17)14-23-18(25)12-13-22-20(27)28-21(3,4)5/h6-11,15H,12-14H2,1-5H3,(H,22,27)(H,23,25)(H,24,26)/b11-10+.
What are the key properties of tert-butyl N-[3-[[2-[[(E)-4-methylpent-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[2-[[(E)-4-methylpent-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 389.50 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-[[(E)-4-methylpent-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).