1-[(3,4-dichlorophenyl)methyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea;formic acid

C14H19Cl2N3O3 — CID 154908582

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea;formic acid
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)NC[C@@H]1CCCN1.O=CO
InChIInChI=1S/C13H17Cl2N3O.CH2O2/c14-11-4-3-9(6-12(11)15)7-17-13(19)18-8-10-2-1-5-16-10;2-1-3/h3-4,6,10,16H,1-2,5,7-8H2,(H2,17,18,19);1H,(H,2,3)/t10-;/m0./s1
InChIKeyBJCCPGPSAIZMMJ-PPHPATTJSA-N
MW348.23 g/mol
LogP2.25
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)methyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea;formic acid

1-[(3,4-dichlorophenyl)methyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea;formic acid (PubChem CID 154908582) has the molecular formula C14H19Cl2N3O3 and a molecular weight of 348.23 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea;formic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea;formic acid
PubChem CID154908582
Molecular FormulaC14H19Cl2N3O3
Molecular Weight348.23 g/mol
Exact Mass347.08
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea;formic acid
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)NC[C@@H]1CCCN1.O=CO
InChIInChI=1S/C13H17Cl2N3O.CH2O2/c14-11-4-3-9(6-12(11)15)7-17-13(19)18-8-10-2-1-5-16-10;2-1-3/h3-4,6,10,16H,1-2,5,7-8H2,(H2,17,18,19);1H,(H,2,3)/t10-;/m0./s1
InChIKeyBJCCPGPSAIZMMJ-PPHPATTJSA-N
XLogP2.25
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichlorophenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 63045287
N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-pyrrolidin-2-yl]methanamine
CID 86329577
1-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-(pyrrolidin-2-ylmethyl)urea
CID 146092570
1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-2-ylmethyl)urea
CID 117235618
N-[(3-chloro-4-fluorophenyl)methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119707933
2-(2,4-dichlorophenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119509719
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-pyrrolidin-2-ylacetamide
CID 61364069
N-[(4-chlorophenyl)methyl]-2-pyrrolidin-2-ylacetamide
CID 61372532
3,4-dichloro-N-(pyrrolidin-2-ylmethyl)aniline;oxalic acid
CID 17389918
1-(furan-2-ylmethyl)-3-(pyrrolidin-2-ylmethyl)urea
CID 117235911
N-[(3,4-dichlorophenyl)methyl]-N-ethyl-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119743612
1-(2-benzyl-5-methylpyrazol-3-yl)-3-[[(2S)-pyrrolidin-2-yl]methyl]urea
CID 74243118

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea;formic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea;formic acid (CID 154908582) is 1-[(3,4-dichlorophenyl)methyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea;formic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea;formic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea;formic acid is O=C(NCc1ccc(Cl)c(Cl)c1)NC[C@@H]1CCCN1.O=CO.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea;formic acid?
The InChIKey is BJCCPGPSAIZMMJ-PPHPATTJSA-N. The full InChI is InChI=1S/C13H17Cl2N3O.CH2O2/c14-11-4-3-9(6-12(11)15)7-17-13(19)18-8-10-2-1-5-16-10;2-1-3/h3-4,6,10,16H,1-2,5,7-8H2,(H2,17,18,19);1H,(H,2,3)/t10-;/m0./s1.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea;formic acid?
1-[(3,4-dichlorophenyl)methyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea;formic acid has a molecular weight of 348.23 g/mol, XLogP of 2.25, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea;formic acid is sourced from PubChem (CID 154908582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).