1-[(3,4-dichlorophenyl)methyl]-3-[2-[6-(1H-pyrrol-3-yl)-2-pyridinyl]ethyl]urea

C19H18Cl2N4O — CID 91021481

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-[2-[6-(1H-pyrrol-3-yl)-2-pyridinyl]ethyl]urea
SMILESO=C(NCCc1cccc(-c2cc[nH]c2)n1)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl2N4O/c20-16-5-4-13(10-17(16)21)11-24-19(26)23-9-7-15-2-1-3-18(25-15)14-6-8-22-12-14/h1-6,8,10,12,22H,7,9,11H2,(H2,23,24,26)
InChIKeyOHJOVNZOKBKVFC-UHFFFAOYSA-N
MW389.29 g/mol
LogP4.43
Rot. Bonds6

About 1-[(3,4-dichlorophenyl)methyl]-3-[2-[6-(1H-pyrrol-3-yl)-2-pyridinyl]ethyl]urea

1-[(3,4-dichlorophenyl)methyl]-3-[2-[6-(1H-pyrrol-3-yl)-2-pyridinyl]ethyl]urea (PubChem CID 91021481) has the molecular formula C19H18Cl2N4O and a molecular weight of 389.29 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[2-[6-(1H-pyrrol-3-yl)-2-pyridinyl]ethyl]urea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-[2-[6-(1H-pyrrol-3-yl)-2-pyridinyl]ethyl]urea
PubChem CID91021481
Molecular FormulaC19H18Cl2N4O
Molecular Weight389.29 g/mol
Exact Mass388.09
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-[2-[6-(1H-pyrrol-3-yl)-2-pyridinyl]ethyl]urea
SMILESO=C(NCCc1cccc(-c2cc[nH]c2)n1)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl2N4O/c20-16-5-4-13(10-17(16)21)11-24-19(26)23-9-7-15-2-1-3-18(25-15)14-6-8-22-12-14/h1-6,8,10,12,22H,7,9,11H2,(H2,23,24,26)
InChIKeyOHJOVNZOKBKVFC-UHFFFAOYSA-N
XLogP4.43
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[2-[6-(1H-pyrrol-3-yl)-2-pyridinyl]ethyl]urea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[2-[6-(1H-pyrrol-3-yl)-2-pyridinyl]ethyl]urea (CID 91021481) is 1-[(3,4-dichlorophenyl)methyl]-3-[2-[6-(1H-pyrrol-3-yl)-2-pyridinyl]ethyl]urea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-[2-[6-(1H-pyrrol-3-yl)-2-pyridinyl]ethyl]urea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-[2-[6-(1H-pyrrol-3-yl)-2-pyridinyl]ethyl]urea is O=C(NCCc1cccc(-c2cc[nH]c2)n1)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[2-[6-(1H-pyrrol-3-yl)-2-pyridinyl]ethyl]urea?
The InChIKey is OHJOVNZOKBKVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O/c20-16-5-4-13(10-17(16)21)11-24-19(26)23-9-7-15-2-1-3-18(25-15)14-6-8-22-12-14/h1-6,8,10,12,22H,7,9,11H2,(H2,23,24,26).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[2-[6-(1H-pyrrol-3-yl)-2-pyridinyl]ethyl]urea?
1-[(3,4-dichlorophenyl)methyl]-3-[2-[6-(1H-pyrrol-3-yl)-2-pyridinyl]ethyl]urea has a molecular weight of 389.29 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-[2-[6-(1H-pyrrol-3-yl)-2-pyridinyl]ethyl]urea is sourced from PubChem (CID 91021481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).