1-benzyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]urea

C21H29N5O — CID 91922986

IUPAC1-benzyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]urea
SMILESCN(C)C[C@@H]1CN(Cc2ccncc2)C[C@H]1NC(=O)NCc1ccccc1
InChIInChI=1S/C21H29N5O/c1-25(2)14-19-15-26(13-18-8-10-22-11-9-18)16-20(19)24-21(27)23-12-17-6-4-3-5-7-17/h3-11,19-20H,12-16H2,1-2H3,(H2,23,24,27)/t19-,20-/m1/s1
InChIKeyLFJSFBCXWVHCCJ-WOJBJXKFSA-N
MW367.50 g/mol
LogP1.94
Rot. Bonds7

About 1-benzyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]urea

1-benzyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]urea (PubChem CID 91922986) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-benzyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]urea
PubChem CID91922986
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name1-benzyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]urea
SMILESCN(C)C[C@@H]1CN(Cc2ccncc2)C[C@H]1NC(=O)NCc1ccccc1
InChIInChI=1S/C21H29N5O/c1-25(2)14-19-15-26(13-18-8-10-22-11-9-18)16-20(19)24-21(27)23-12-17-6-4-3-5-7-17/h3-11,19-20H,12-16H2,1-2H3,(H2,23,24,27)/t19-,20-/m1/s1
InChIKeyLFJSFBCXWVHCCJ-WOJBJXKFSA-N
XLogP1.94
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea
CID 91922987
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
CID 91922912
1-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(2-methoxyethyl)urea
CID 91922840
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-2-(3-methoxyphenyl)acetamide
CID 91910962
N-[1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-cyclopentylacetamide
CID 171142033
N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
CID 91922828
4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122010099
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxypropanamide
CID 91922899
(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-amine
CID 90488127
N-[4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-ethoxybenzamide
CID 171142016
1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea
CID 102127410
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea
CID 91911073

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-benzyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]urea (CID 91922986) is 1-benzyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-benzyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-benzyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]urea is CN(C)C[C@@H]1CN(Cc2ccncc2)C[C@H]1NC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]urea?
The InChIKey is LFJSFBCXWVHCCJ-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H29N5O/c1-25(2)14-19-15-26(13-18-8-10-22-11-9-18)16-20(19)24-21(27)23-12-17-6-4-3-5-7-17/h3-11,19-20H,12-16H2,1-2H3,(H2,23,24,27)/t19-,20-/m1/s1.
What are the key properties of 1-benzyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]urea?
1-benzyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]urea has a molecular weight of 367.50 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 91922986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).