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

C22H33N3O4 — CID 108920684

IUPACtert-butyl N-[3-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1ccc(NC(=O)CC2CCCC2)cc1
InChIInChI=1S/C22H33N3O4/c1-22(2,3)29-21(28)23-13-12-19(26)24-15-17-8-10-18(11-9-17)25-20(27)14-16-6-4-5-7-16/h8-11,16H,4-7,12-15H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeySQKMYKARSFLNSC-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.74
Rot. Bonds8

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

tert-butyl N-[3-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate (PubChem CID 108920684) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
PubChem CID108920684
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Nametert-butyl N-[3-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1ccc(NC(=O)CC2CCCC2)cc1
InChIInChI=1S/C22H33N3O4/c1-22(2,3)29-21(28)23-13-12-19(26)24-15-17-8-10-18(11-9-17)25-20(27)14-16-6-4-5-7-16/h8-11,16H,4-7,12-15H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeySQKMYKARSFLNSC-UHFFFAOYSA-N
XLogP3.74
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[[3-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921459
tert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920736
tert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920619
tert-butyl N-[3-[4-[[3-(4-methylphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920578
tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate
CID 108920722
tert-butyl N-[3-[[4-[[(E)-but-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920724
tert-butyl N-[3-[[4-(3-methylbut-2-enoylamino)phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920726
tert-butyl N-[3-[4-[(naphthalene-1-carbonylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108920522
tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108920539
tert-butyl N-[3-[[4-[(3,5-dihydroxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920615
tert-butyl N-[3-oxo-3-[[4-[[2-(4-propylphenoxy)acetyl]amino]phenyl]methylamino]propyl]carbamate
CID 108920495
tert-butyl N-[3-[[4-[[2-(oxan-4-ylidene)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920744

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate (CID 108920684) is tert-butyl N-[3-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCc1ccc(NC(=O)CC2CCCC2)cc1.
What is the InChIKey of tert-butyl N-[3-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is SQKMYKARSFLNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-22(2,3)29-21(28)23-13-12-19(26)24-15-17-8-10-18(11-9-17)25-20(27)14-16-6-4-5-7-16/h8-11,16H,4-7,12-15H2,1-3H3,(H,23,28)(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[3-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 403.52 g/mol, XLogP of 3.74, 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-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).