N-[4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-ethoxybenzamide

C22H30N4O2 — CID 171142016

IUPACN-[4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC1CN(Cc2cccnc2)CC1CN(C)C
InChIInChI=1S/C22H30N4O2/c1-4-28-21-10-6-5-9-19(21)22(27)24-20-16-26(15-18(20)14-25(2)3)13-17-8-7-11-23-12-17/h5-12,18,20H,4,13-16H2,1-3H3,(H,24,27)
InChIKeyVROLYFXRNWSMBS-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.27
Rot. Bonds8

About N-[4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-ethoxybenzamide

N-[4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-ethoxybenzamide (PubChem CID 171142016) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-ethoxybenzamide
PubChem CID171142016
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC NameN-[4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC1CN(Cc2cccnc2)CC1CN(C)C
InChIInChI=1S/C22H30N4O2/c1-4-28-21-10-6-5-9-19(21)22(27)24-20-16-26(15-18(20)14-25(2)3)13-17-8-7-11-23-12-17/h5-12,18,20H,4,13-16H2,1-3H3,(H,24,27)
InChIKeyVROLYFXRNWSMBS-UHFFFAOYSA-N
XLogP2.27
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxy-2-methylbenzamide
CID 91922904
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxypropanamide
CID 91922899
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
CID 91922912
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]propane-1-sulfonamide
CID 91922913
N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
CID 91922828
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-2-(3-methoxyphenyl)acetamide
CID 91910962
2-methylsulfanyl-N-[(3S,4R)-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 133130373
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea
CID 91922987
2-(2-ethoxyphenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 134045109
N-[1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-cyclopentylacetamide
CID 171142033
N,N-dimethyl-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 56895117
2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049530

Frequently Asked Questions

What is the IUPAC name of N-[4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-ethoxybenzamide?
The IUPAC name of N-[4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-ethoxybenzamide (CID 171142016) is N-[4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-ethoxybenzamide.
What is the SMILES notation for N-[4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-ethoxybenzamide?
The canonical SMILES for N-[4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)NC1CN(Cc2cccnc2)CC1CN(C)C.
What is the InChIKey of N-[4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-ethoxybenzamide?
The InChIKey is VROLYFXRNWSMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-4-28-21-10-6-5-9-19(21)22(27)24-20-16-26(15-18(20)14-25(2)3)13-17-8-7-11-23-12-17/h5-12,18,20H,4,13-16H2,1-3H3,(H,24,27).
What are the key properties of N-[4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-ethoxybenzamide?
N-[4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-ethoxybenzamide has a molecular weight of 382.51 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-ethoxybenzamide is sourced from PubChem (CID 171142016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).