tert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate

C19H27N3O4 — CID 108921319

IUPACtert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cccc(CNC(=O)C2CC2)c1
InChIInChI=1S/C19H27N3O4/c1-19(2,3)26-18(25)20-10-9-16(23)22-15-6-4-5-13(11-15)12-21-17(24)14-7-8-14/h4-6,11,14H,7-10,12H2,1-3H3,(H,20,25)(H,21,24)(H,22,23)
InChIKeyKBYVREYYZSZFGT-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.57
Rot. Bonds7

About tert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate (PubChem CID 108921319) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate
PubChem CID108921319
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nametert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cccc(CNC(=O)C2CC2)c1
InChIInChI=1S/C19H27N3O4/c1-19(2,3)26-18(25)20-10-9-16(23)22-15-6-4-5-13(11-15)12-21-17(24)14-7-8-14/h4-6,11,14H,7-10,12H2,1-3H3,(H,20,25)(H,21,24)(H,22,23)
InChIKeyKBYVREYYZSZFGT-UHFFFAOYSA-N
XLogP2.57
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[3-[[(2-methoxyacetyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921371
tert-butyl N-[3-[[3-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921459
tert-butyl N-[3-[3-[[[2-(3-methylphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921418
tert-butyl N-[3-oxo-3-[[3-(3-phenylpropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108921325
tert-butyl N-[3-[3-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921513
tert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921420
tert-butyl N-[3-[[3-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921382
tert-butyl N-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917170
tert-butyl N-[[3-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]phenyl]methyl]carbamate
CID 56634004
tert-butyl N-[[3-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]phenyl]methyl]carbamate
CID 95302565
tert-butyl N-[3-[[3-[(2-iodobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921195
tert-butyl N-[3-oxo-3-[3-[[(4-pyrrol-1-ylbenzoyl)amino]methyl]anilino]propyl]carbamate
CID 108921314

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate (CID 108921319) is tert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(CNC(=O)C2CC2)c1.
What is the InChIKey of tert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate?
The InChIKey is KBYVREYYZSZFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-19(2,3)26-18(25)20-10-9-16(23)22-15-6-4-5-13(11-15)12-21-17(24)14-7-8-14/h4-6,11,14H,7-10,12H2,1-3H3,(H,20,25)(H,21,24)(H,22,23).
What are the key properties of tert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 361.44 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).