(2S)-1-[3-[(4-cyanophenyl)carbamoylamino]propyl]pyrrolidine-2-carboxamide

C16H21N5O2 — CID 95760863

IUPAC(2S)-1-[3-[(4-cyanophenyl)carbamoylamino]propyl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(NC(=O)NCCCN2CCC[C@H]2C(N)=O)cc1
InChIInChI=1S/C16H21N5O2/c17-11-12-4-6-13(7-5-12)20-16(23)19-8-2-10-21-9-1-3-14(21)15(18)22/h4-7,14H,1-3,8-10H2,(H2,18,22)(H2,19,20,23)/t14-/m0/s1
InChIKeyPDLUFXRPKRUVIK-AWEZNQCLSA-N
MW315.38 g/mol
LogP1.02
Rot. Bonds6

About (2S)-1-[3-[(4-cyanophenyl)carbamoylamino]propyl]pyrrolidine-2-carboxamide

(2S)-1-[3-[(4-cyanophenyl)carbamoylamino]propyl]pyrrolidine-2-carboxamide (PubChem CID 95760863) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is (2S)-1-[3-[(4-cyanophenyl)carbamoylamino]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-[(4-cyanophenyl)carbamoylamino]propyl]pyrrolidine-2-carboxamide
PubChem CID95760863
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name(2S)-1-[3-[(4-cyanophenyl)carbamoylamino]propyl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(NC(=O)NCCCN2CCC[C@H]2C(N)=O)cc1
InChIInChI=1S/C16H21N5O2/c17-11-12-4-6-13(7-5-12)20-16(23)19-8-2-10-21-9-1-3-14(21)15(18)22/h4-7,14H,1-3,8-10H2,(H2,18,22)(H2,19,20,23)/t14-/m0/s1
InChIKeyPDLUFXRPKRUVIK-AWEZNQCLSA-N
XLogP1.02
TPSA111.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-cyanoanilino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 43183672
1-(4-aminophenyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 43468974
1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea
CID 97016233
1-(4-cyanophenyl)-3-(4-oxopentyl)urea
CID 58032855
1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 124924200
methyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97213800
1-[2-(4-cyanoanilino)-2-oxoethyl]-N-methylpyrrolidine-2-carboxamide
CID 61372018
6-[(4-cyanophenyl)carbamoylamino]hexanoic acid
CID 16788289
1-(4-cyanophenyl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 115619734
1-[3-[4-(aminomethyl)anilino]-3-oxopropyl]pyrrolidine-2-carboxamide
CID 43212141
N-(4-cyanophenyl)-3-(2-methylpyrrolidin-1-yl)propanamide
CID 54882625
4-cyano-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9472549

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[(4-cyanophenyl)carbamoylamino]propyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3-[(4-cyanophenyl)carbamoylamino]propyl]pyrrolidine-2-carboxamide (CID 95760863) is (2S)-1-[3-[(4-cyanophenyl)carbamoylamino]propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-[(4-cyanophenyl)carbamoylamino]propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3-[(4-cyanophenyl)carbamoylamino]propyl]pyrrolidine-2-carboxamide is N#Cc1ccc(NC(=O)NCCCN2CCC[C@H]2C(N)=O)cc1.
What is the InChIKey of (2S)-1-[3-[(4-cyanophenyl)carbamoylamino]propyl]pyrrolidine-2-carboxamide?
The InChIKey is PDLUFXRPKRUVIK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N5O2/c17-11-12-4-6-13(7-5-12)20-16(23)19-8-2-10-21-9-1-3-14(21)15(18)22/h4-7,14H,1-3,8-10H2,(H2,18,22)(H2,19,20,23)/t14-/m0/s1.
What are the key properties of (2S)-1-[3-[(4-cyanophenyl)carbamoylamino]propyl]pyrrolidine-2-carboxamide?
(2S)-1-[3-[(4-cyanophenyl)carbamoylamino]propyl]pyrrolidine-2-carboxamide has a molecular weight of 315.38 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[(4-cyanophenyl)carbamoylamino]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 95760863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).