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

C22H31N5O2 — CID 91922987

IUPAC1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)N[C@@H]2CN(Cc3ccncc3)C[C@H]2CN(C)C)c1
InChIInChI=1S/C22H31N5O2/c1-26(2)14-19-15-27(13-17-7-9-23-10-8-17)16-21(19)25-22(28)24-12-18-5-4-6-20(11-18)29-3/h4-11,19,21H,12-16H2,1-3H3,(H2,24,25,28)/t19-,21-/m1/s1
InChIKeyBRBBCGLQTJJCSX-TZIWHRDSSA-N
MW397.52 g/mol
LogP1.95
Rot. Bonds8

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

1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 91922987) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea
PubChem CID91922987
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)N[C@@H]2CN(Cc3ccncc3)C[C@H]2CN(C)C)c1
InChIInChI=1S/C22H31N5O2/c1-26(2)14-19-15-27(13-17-7-9-23-10-8-17)16-21(19)25-22(28)24-12-18-5-4-6-20(11-18)29-3/h4-11,19,21H,12-16H2,1-3H3,(H2,24,25,28)/t19-,21-/m1/s1
InChIKeyBRBBCGLQTJJCSX-TZIWHRDSSA-N
XLogP1.95
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-2-(3-methoxyphenyl)acetamide
CID 91910962
1-benzyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]urea
CID 91922986
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
CID 91922912
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea
CID 91911073
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
CID 91923125
N-[[(3R,4S)-4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 93000892
3-(3-methoxyphenyl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propanamide
CID 91838188
N-[1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-cyclopentylacetamide
CID 171142033
N-[4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-ethoxybenzamide
CID 171142016
4-benzyl-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27517759
1-ethyl-3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylethyl)urea
CID 108898368
N-[[(3S,3aR,6aR)-5-[(3-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide
CID 124796875

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea (CID 91922987) is 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea is COc1cccc(CNC(=O)N[C@@H]2CN(Cc3ccncc3)C[C@H]2CN(C)C)c1.
What is the InChIKey of 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is BRBBCGLQTJJCSX-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-26(2)14-19-15-27(13-17-7-9-23-10-8-17)16-21(19)25-22(28)24-12-18-5-4-6-20(11-18)29-3/h4-11,19,21H,12-16H2,1-3H3,(H2,24,25,28)/t19-,21-/m1/s1.
What are the key properties of 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea?
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 397.52 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 91922987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).