(3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]propanamide

C22H29ClN4O2 — CID 51872823

IUPAC(3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]propanamide
SMILESCCc1ccc([C@H](CNC(=O)C[C@H](NC(N)=O)c2ccccc2Cl)N(C)C)cc1
InChIInChI=1S/C22H29ClN4O2/c1-4-15-9-11-16(12-10-15)20(27(2)3)14-25-21(28)13-19(26-22(24)29)17-7-5-6-8-18(17)23/h5-12,19-20H,4,13-14H2,1-3H3,(H,25,28)(H3,24,26,29)/t19-,20-/m0/s1
InChIKeyUJXZBKJSNGALAL-PMACEKPBSA-N
MW416.95 g/mol
LogP3.42
Rot. Bonds9

About (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]propanamide

(3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]propanamide (PubChem CID 51872823) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]propanamide
PubChem CID51872823
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name(3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]propanamide
SMILESCCc1ccc([C@H](CNC(=O)C[C@H](NC(N)=O)c2ccccc2Cl)N(C)C)cc1
InChIInChI=1S/C22H29ClN4O2/c1-4-15-9-11-16(12-10-15)20(27(2)3)14-25-21(28)13-19(26-22(24)29)17-7-5-6-8-18(17)23/h5-12,19-20H,4,13-14H2,1-3H3,(H,25,28)(H3,24,26,29)/t19-,20-/m0/s1
InChIKeyUJXZBKJSNGALAL-PMACEKPBSA-N
XLogP3.42
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-4-oxobutan-2-yl]benzamide
CID 24640240
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride
CID 119525416
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 24640125
(2R)-2-amino-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]propanamide;dihydrochloride
CID 119831113
N-[2-[[3-(carbamoylamino)-3-(2-chlorophenyl)propanoyl]amino]ethyl]furan-2-carboxamide
CID 42943329
7-amino-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]heptanamide;dihydrochloride
CID 119832233
[2-(ethoxycarbonylamino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757828
(3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 31846058
N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 8796440
[2-oxo-2-(pentan-3-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757813
N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 8796434
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]propanamide
CID 30528420

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]propanamide?
The IUPAC name of (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]propanamide (CID 51872823) is (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]propanamide.
What is the SMILES notation for (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]propanamide?
The canonical SMILES for (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]propanamide is CCc1ccc([C@H](CNC(=O)C[C@H](NC(N)=O)c2ccccc2Cl)N(C)C)cc1.
What is the InChIKey of (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]propanamide?
The InChIKey is UJXZBKJSNGALAL-PMACEKPBSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-4-15-9-11-16(12-10-15)20(27(2)3)14-25-21(28)13-19(26-22(24)29)17-7-5-6-8-18(17)23/h5-12,19-20H,4,13-14H2,1-3H3,(H,25,28)(H3,24,26,29)/t19-,20-/m0/s1.
What are the key properties of (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]propanamide?
(3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]propanamide has a molecular weight of 416.95 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]propanamide is sourced from PubChem (CID 51872823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).