N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-methoxybenzamide

C19H25N3O3 — CID 66777341

IUPACN-[(2S)-1-(2-cyanopyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)N2CCCC2C#N)c1
InChIInChI=1S/C19H25N3O3/c1-13(2)10-17(19(24)22-9-5-7-15(22)12-20)21-18(23)14-6-4-8-16(11-14)25-3/h4,6,8,11,13,15,17H,5,7,9-10H2,1-3H3,(H,21,23)/t15?,17-/m0/s1
InChIKeyDMJHBAIBXDJGJI-LWKPJOBUSA-N
MW343.43 g/mol
LogP2.35
Rot. Bonds6

About N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-methoxybenzamide

N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-methoxybenzamide (PubChem CID 66777341) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(2-cyanopyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-methoxybenzamide
PubChem CID66777341
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC NameN-[(2S)-1-(2-cyanopyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)N2CCCC2C#N)c1
InChIInChI=1S/C19H25N3O3/c1-13(2)10-17(19(24)22-9-5-7-15(22)12-20)21-18(23)14-6-4-8-16(11-14)25-3/h4,6,8,11,13,15,17H,5,7,9-10H2,1-3H3,(H,21,23)/t15?,17-/m0/s1
InChIKeyDMJHBAIBXDJGJI-LWKPJOBUSA-N
XLogP2.35
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 57340460
N-[6-amino-1-[[1-[[1-(2-cyanopyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]benzamide
CID 130405280
3,5-dimethoxy-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzamide
CID 110351350
(E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 57340462
N-[1-[4-(3-methoxybenzoyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 46570379
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide
CID 3624480
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
3-methoxy-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzamide
CID 110347364
N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-naphthalen-1-yl-1-oxopropan-2-yl]acetamide
CID 74765807
4-[(1R)-1-[(3-methoxybenzoyl)amino]-2-oxo-2-pyrrolidin-1-ylethyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 93200337
3-methoxy-N-(4-methyl-2-pyrrolidin-1-ylpentyl)benzamide
CID 110403480
3-methoxy-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]benzamide
CID 112995627

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-methoxybenzamide?
The IUPAC name of N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-methoxybenzamide (CID 66777341) is N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)N2CCCC2C#N)c1.
What is the InChIKey of N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-methoxybenzamide?
The InChIKey is DMJHBAIBXDJGJI-LWKPJOBUSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13(2)10-17(19(24)22-9-5-7-15(22)12-20)21-18(23)14-6-4-8-16(11-14)25-3/h4,6,8,11,13,15,17H,5,7,9-10H2,1-3H3,(H,21,23)/t15?,17-/m0/s1.
What are the key properties of N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-methoxybenzamide?
N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-methoxybenzamide has a molecular weight of 343.43 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 66777341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).