benzyl N-[3-[[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]amino]-3-oxopropyl]carbamate

C23H31N3O3S — CID 11524775

IUPACbenzyl N-[3-[[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]amino]-3-oxopropyl]carbamate
SMILESCN(C)C1(c2cccs2)CCC(NC(=O)CCNC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H31N3O3S/c1-26(2)23(20-9-6-16-30-20)13-10-19(11-14-23)25-21(27)12-15-24-22(28)29-17-18-7-4-3-5-8-18/h3-9,16,19H,10-15,17H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyLPMUUSDTZQONEM-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.88
Rot. Bonds8

About benzyl N-[3-[[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]amino]-3-oxopropyl]carbamate

benzyl N-[3-[[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]amino]-3-oxopropyl]carbamate (PubChem CID 11524775) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is benzyl N-[3-[[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]amino]-3-oxopropyl]carbamate
PubChem CID11524775
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Namebenzyl N-[3-[[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]amino]-3-oxopropyl]carbamate
SMILESCN(C)C1(c2cccs2)CCC(NC(=O)CCNC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H31N3O3S/c1-26(2)23(20-9-6-16-30-20)13-10-19(11-14-23)25-21(27)12-15-24-22(28)29-17-18-7-4-3-5-8-18/h3-9,16,19H,10-15,17H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyLPMUUSDTZQONEM-UHFFFAOYSA-N
XLogP3.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[3-[[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]amino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

N-[(3-bromophenyl)methyl]-N'-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]pentanediamide
CID 140514148
benzyl N-[4-[[cyclopentyl(thiophen-2-yl)methyl]amino]-4-oxobutyl]carbamate
CID 55837290
N'-benzyl-N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-ethylbutanediamide;butanediamide;N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-(4-phenylbutan-2-yl)butanediamide
CID 158815216
benzyl N-[4-[(dimethylamino)methyl]-4-hydroxycyclohexyl]carbamate
CID 134282830
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
CID 177028190
ethyl 3-oxo-5-(phenylmethoxycarbonylamino)pentanoate
CID 15195445
benzyl N-(2-aminospiro[2.5]octan-6-yl)carbamate
CID 130138434
phenyl N-[3-(cyclohexylamino)-3-oxopropyl]carbamate
CID 1131242
methyl 3-[[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 118927964
benzyl N-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]carbamate
CID 44605486
benzyl N-(spiro[2.5]octan-6-ylmethyl)carbamate
CID 71243330

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]amino]-3-oxopropyl]carbamate?
The IUPAC name of benzyl N-[3-[[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]amino]-3-oxopropyl]carbamate (CID 11524775) is benzyl N-[3-[[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for benzyl N-[3-[[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for benzyl N-[3-[[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]amino]-3-oxopropyl]carbamate is CN(C)C1(c2cccs2)CCC(NC(=O)CCNC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl N-[3-[[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]amino]-3-oxopropyl]carbamate?
The InChIKey is LPMUUSDTZQONEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-26(2)23(20-9-6-16-30-20)13-10-19(11-14-23)25-21(27)12-15-24-22(28)29-17-18-7-4-3-5-8-18/h3-9,16,19H,10-15,17H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of benzyl N-[3-[[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]amino]-3-oxopropyl]carbamate?
benzyl N-[3-[[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]amino]-3-oxopropyl]carbamate has a molecular weight of 429.59 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 11524775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).