(2S,4S)-4-amino-1-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide

C18H28N4O — CID 131943076

IUPAC(2S,4S)-4-amino-1-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCN1C[C@@H](N)C[C@H]1C(=O)Nc1ccccc1CN1CCCCC1
InChIInChI=1S/C18H28N4O/c1-21-13-15(19)11-17(21)18(23)20-16-8-4-3-7-14(16)12-22-9-5-2-6-10-22/h3-4,7-8,15,17H,2,5-6,9-13,19H2,1H3,(H,20,23)/t15-,17-/m0/s1
InChIKeyLNJGXATZFLKKBB-RDJZCZTQSA-N
MW316.45 g/mol
LogP1.64
Rot. Bonds4

About (2S,4S)-4-amino-1-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide

(2S,4S)-4-amino-1-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 131943076) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID131943076
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name(2S,4S)-4-amino-1-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCN1C[C@@H](N)C[C@H]1C(=O)Nc1ccccc1CN1CCCCC1
InChIInChI=1S/C18H28N4O/c1-21-13-15(19)11-17(21)18(23)20-16-8-4-3-7-14(16)12-22-9-5-2-6-10-22/h3-4,7-8,15,17H,2,5-6,9-13,19H2,1H3,(H,20,23)/t15-,17-/m0/s1
InChIKeyLNJGXATZFLKKBB-RDJZCZTQSA-N
XLogP1.64
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 95294336
methyl (3R)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 95294338
(3R)-1-[[2-(cyclopentanecarbonylamino)phenyl]methyl]piperidine-3-carboxamide
CID 95155016
trans-(1R,2R)-2-(2-fluorophenyl)-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclopropane-1-carboxamide
CID 97014213
(3aR,6aS)-2-methyl-1,3-dioxo-N-[2-(piperidin-1-ylmethyl)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 72854718
(4S)-3-propanoyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxamide
CID 95292279
3-amino-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]cyclohexane-1-carboxamide
CID 119852898
2-cyclopentyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 71896430
2-amino-2-ethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 79814004
3-methyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 102778235
N-[2-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 139018823
2,6-dimethyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyridine-4-carboxamide
CID 131894977

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-1-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide (CID 131943076) is (2S,4S)-4-amino-1-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-1-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-1-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide is CN1C[C@@H](N)C[C@H]1C(=O)Nc1ccccc1CN1CCCCC1.
What is the InChIKey of (2S,4S)-4-amino-1-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is LNJGXATZFLKKBB-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H28N4O/c1-21-13-15(19)11-17(21)18(23)20-16-8-4-3-7-14(16)12-22-9-5-2-6-10-22/h3-4,7-8,15,17H,2,5-6,9-13,19H2,1H3,(H,20,23)/t15-,17-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide?
(2S,4S)-4-amino-1-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 316.45 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 131943076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).