3-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1-ethyl-1-(pyridin-2-ylmethyl)urea

C22H30N4O3 — CID 164634367

IUPAC3-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1-ethyl-1-(pyridin-2-ylmethyl)urea
SMILESCCN(Cc1ccccn1)C(=O)N[C@H]1CCN(Cc2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C22H30N4O3/c1-4-26(16-18-7-5-6-9-23-18)22(27)24-19-8-10-25(15-19)14-17-11-20(28-2)13-21(12-17)29-3/h5-7,9,11-13,19H,4,8,10,14-16H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyOTCRVKQITJAWID-IBGZPJMESA-N
MW398.51 g/mol
LogP2.90
Rot. Bonds8

About 3-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1-ethyl-1-(pyridin-2-ylmethyl)urea

3-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1-ethyl-1-(pyridin-2-ylmethyl)urea (PubChem CID 164634367) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1-ethyl-1-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1-ethyl-1-(pyridin-2-ylmethyl)urea
PubChem CID164634367
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name3-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1-ethyl-1-(pyridin-2-ylmethyl)urea
SMILESCCN(Cc1ccccn1)C(=O)N[C@H]1CCN(Cc2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C22H30N4O3/c1-4-26(16-18-7-5-6-9-23-18)22(27)24-19-8-10-25(15-19)14-17-11-20(28-2)13-21(12-17)29-3/h5-7,9,11-13,19H,4,8,10,14-16H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyOTCRVKQITJAWID-IBGZPJMESA-N
XLogP2.90
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1-ethyl-1-(pyridin-2-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1-ethyl-1-(pyridin-2-ylmethyl)urea?
The IUPAC name of 3-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1-ethyl-1-(pyridin-2-ylmethyl)urea (CID 164634367) is 3-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1-ethyl-1-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 3-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1-ethyl-1-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 3-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1-ethyl-1-(pyridin-2-ylmethyl)urea is CCN(Cc1ccccn1)C(=O)N[C@H]1CCN(Cc2cc(OC)cc(OC)c2)C1.
What is the InChIKey of 3-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1-ethyl-1-(pyridin-2-ylmethyl)urea?
The InChIKey is OTCRVKQITJAWID-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N4O3/c1-4-26(16-18-7-5-6-9-23-18)22(27)24-19-8-10-25(15-19)14-17-11-20(28-2)13-21(12-17)29-3/h5-7,9,11-13,19H,4,8,10,14-16H2,1-3H3,(H,24,27)/t19-/m0/s1.
What are the key properties of 3-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1-ethyl-1-(pyridin-2-ylmethyl)urea?
3-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1-ethyl-1-(pyridin-2-ylmethyl)urea has a molecular weight of 398.51 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1-ethyl-1-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 164634367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).