1-[[(3S)-1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-ethylurea

C15H21Cl2N3O — CID 95226697

IUPAC1-[[(3S)-1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NC[C@@H]1CCN(Cc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C15H21Cl2N3O/c1-2-18-15(21)19-8-11-3-4-20(9-11)10-12-5-13(16)7-14(17)6-12/h5-7,11H,2-4,8-10H2,1H3,(H2,18,19,21)/t11-/m0/s1
InChIKeyJEBCPLNWMAFWCX-NSHDSACASA-N
MW330.26 g/mol
LogP3.13
Rot. Bonds5

About 1-[[(3S)-1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-ethylurea

1-[[(3S)-1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-ethylurea (PubChem CID 95226697) has the molecular formula C15H21Cl2N3O and a molecular weight of 330.26 g/mol. Its IUPAC name is 1-[[(3S)-1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[(3S)-1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-ethylurea
PubChem CID95226697
Molecular FormulaC15H21Cl2N3O
Molecular Weight330.26 g/mol
Exact Mass329.11
IUPAC Name1-[[(3S)-1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NC[C@@H]1CCN(Cc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C15H21Cl2N3O/c1-2-18-15(21)19-8-11-3-4-20(9-11)10-12-5-13(16)7-14(17)6-12/h5-7,11H,2-4,8-10H2,1H3,(H2,18,19,21)/t11-/m0/s1
InChIKeyJEBCPLNWMAFWCX-NSHDSACASA-N
XLogP3.13
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]ethanamine
CID 54794583
1-ethyl-3-[[1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]methyl]urea
CID 56739137
N-[(1-benzylpyrrolidin-3-yl)methyl]propanamide
CID 56990100
1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine
CID 62068422
(1-benzylpyrrolidin-3-yl)methylurea
CID 119030980
1-[[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
CID 56753999
1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-3-(2-propylpyrazol-3-yl)urea
CID 99839457
1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea
CID 22430384
1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-3-(2-ethylpyrimidin-5-yl)urea
CID 99839974
1-[[(3R)-1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
CID 95231138
1-[[1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
CID 56760339
1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea
CID 23609169

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-ethylurea?
The IUPAC name of 1-[[(3S)-1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-ethylurea (CID 95226697) is 1-[[(3S)-1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[(3S)-1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[(3S)-1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-ethylurea is CCNC(=O)NC[C@@H]1CCN(Cc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of 1-[[(3S)-1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-ethylurea?
The InChIKey is JEBCPLNWMAFWCX-NSHDSACASA-N. The full InChI is InChI=1S/C15H21Cl2N3O/c1-2-18-15(21)19-8-11-3-4-20(9-11)10-12-5-13(16)7-14(17)6-12/h5-7,11H,2-4,8-10H2,1H3,(H2,18,19,21)/t11-/m0/s1.
What are the key properties of 1-[[(3S)-1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-ethylurea?
1-[[(3S)-1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-ethylurea has a molecular weight of 330.26 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-ethylurea is sourced from PubChem (CID 95226697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).