N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyloxane-4-carboxamide

C21H33N3O2 — CID 91923161

IUPACN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyloxane-4-carboxamide
SMILESCN(C)C[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)C1(C)CCOCC1
InChIInChI=1S/C21H33N3O2/c1-21(9-11-26-12-10-21)20(25)22-19-16-24(15-18(19)14-23(2)3)13-17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3,(H,22,25)/t18-,19-/m1/s1
InChIKeyDLDWSGWBMVISHI-RTBURBONSA-N
MW359.51 g/mol
LogP1.98
Rot. Bonds6

About N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyloxane-4-carboxamide

N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyloxane-4-carboxamide (PubChem CID 91923161) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyloxane-4-carboxamide
PubChem CID91923161
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC NameN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyloxane-4-carboxamide
SMILESCN(C)C[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)C1(C)CCOCC1
InChIInChI=1S/C21H33N3O2/c1-21(9-11-26-12-10-21)20(25)22-19-16-24(15-18(19)14-23(2)3)13-17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3,(H,22,25)/t18-,19-/m1/s1
InChIKeyDLDWSGWBMVISHI-RTBURBONSA-N
XLogP1.98
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide
CID 24794208
N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-4-(2-oxopyrrolidin-1-yl)butanamide
CID 24817048
2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide
CID 24793185
N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide
CID 45235022
4-ethoxy-N-[1-(1-phenylethyl)piperidin-4-yl]butanamide
CID 56791472
3,3-dimethyl-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]butanamide
CID 72015306
2-ethyl-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]butanamide
CID 72015307
2-cyano-2-methyl-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide
CID 72015313
2-cyclopentyl-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]acetamide
CID 72015325
N-[[4-(dimethylamino)oxan-4-yl]methyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 72109839
N-[rel-(3R,4S)-1-(2-cyanobenzyl)-4-isopropyl-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide hydrochloride
CID 72929466
N-[[1-[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]-2,2-dimethylpropanamide
CID 90675581

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyloxane-4-carboxamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyloxane-4-carboxamide (CID 91923161) is N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyloxane-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyloxane-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyloxane-4-carboxamide is CN(C)C[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)C1(C)CCOCC1.
What is the InChIKey of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyloxane-4-carboxamide?
The InChIKey is DLDWSGWBMVISHI-RTBURBONSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-21(9-11-26-12-10-21)20(25)22-19-16-24(15-18(19)14-23(2)3)13-17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3,(H,22,25)/t18-,19-/m1/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyloxane-4-carboxamide?
N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyloxane-4-carboxamide has a molecular weight of 359.51 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyloxane-4-carboxamide is sourced from PubChem (CID 91923161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).