(2S)-1-[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]piperidine-2-carboxamide

C19H28N4O2 — CID 40792929

IUPAC(2S)-1-[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]piperidine-2-carboxamide
SMILESCc1cc(NC(=O)CN2CCCC[C@H]2C(N)=O)ccc1N1CCCC1
InChIInChI=1S/C19H28N4O2/c1-14-12-15(7-8-16(14)22-9-4-5-10-22)21-18(24)13-23-11-3-2-6-17(23)19(20)25/h7-8,12,17H,2-6,9-11,13H2,1H3,(H2,20,25)(H,21,24)/t17-/m0/s1
InChIKeyYTNMFVKZWKTTTB-KRWDZBQOSA-N
MW344.46 g/mol
LogP1.87
Rot. Bonds5

About (2S)-1-[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]piperidine-2-carboxamide

(2S)-1-[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]piperidine-2-carboxamide (PubChem CID 40792929) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (2S)-1-[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]piperidine-2-carboxamide
PubChem CID40792929
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(2S)-1-[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]piperidine-2-carboxamide
SMILESCc1cc(NC(=O)CN2CCCC[C@H]2C(N)=O)ccc1N1CCCC1
InChIInChI=1S/C19H28N4O2/c1-14-12-15(7-8-16(14)22-9-4-5-10-22)21-18(24)13-23-11-3-2-6-17(23)19(20)25/h7-8,12,17H,2-6,9-11,13H2,1H3,(H2,20,25)(H,21,24)/t17-/m0/s1
InChIKeyYTNMFVKZWKTTTB-KRWDZBQOSA-N
XLogP1.87
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]piperidine-2-carboxamide
CID 41096237
(2R)-1-[2-(3-methylanilino)-2-oxoethyl]piperidine-2-carboxamide
CID 40987938
(2R)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]piperidine-2-carboxamide
CID 41292691
2-[2-(1-aminoethyl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 63255589
2-[2-(1-aminoethyl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide;hydrochloride
CID 119911982
(2R)-1-[2-(4-chloroanilino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 9405076
2-[2-(1-aminoethyl)piperidin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 63255628
(2S)-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]piperidine-2-carboxamide
CID 40918330
(2S)-1-[2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl]piperidine-2-carboxamide
CID 25444668
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 40939911
1-[2-(4-carbamoylanilino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 122558058
1-[2-(4-cyanoanilino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 43183672

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]piperidine-2-carboxamide (CID 40792929) is (2S)-1-[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]piperidine-2-carboxamide is Cc1cc(NC(=O)CN2CCCC[C@H]2C(N)=O)ccc1N1CCCC1.
What is the InChIKey of (2S)-1-[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]piperidine-2-carboxamide?
The InChIKey is YTNMFVKZWKTTTB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-14-12-15(7-8-16(14)22-9-4-5-10-22)21-18(24)13-23-11-3-2-6-17(23)19(20)25/h7-8,12,17H,2-6,9-11,13H2,1H3,(H2,20,25)(H,21,24)/t17-/m0/s1.
What are the key properties of (2S)-1-[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]piperidine-2-carboxamide?
(2S)-1-[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]piperidine-2-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]piperidine-2-carboxamide is sourced from PubChem (CID 40792929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).