1-(2-chloro-5-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea

C18H21ClN4O — CID 70887074

IUPAC1-(2-chloro-5-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
SMILESCc1ccc(Cl)c(NC(=O)NCCc2ccc3c(n2)NCCC3)c1
InChIInChI=1S/C18H21ClN4O/c1-12-4-7-15(19)16(11-12)23-18(24)21-10-8-14-6-5-13-3-2-9-20-17(13)22-14/h4-7,11H,2-3,8-10H2,1H3,(H,20,22)(H2,21,23,24)
InChIKeyMHFYPHDAABLELT-UHFFFAOYSA-N
MW344.85 g/mol
LogP3.77
Rot. Bonds4

About 1-(2-chloro-5-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea

1-(2-chloro-5-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea (PubChem CID 70887074) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is 1-(2-chloro-5-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2-chloro-5-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
PubChem CID70887074
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Name1-(2-chloro-5-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
SMILESCc1ccc(Cl)c(NC(=O)NCCc2ccc3c(n2)NCCC3)c1
InChIInChI=1S/C18H21ClN4O/c1-12-4-7-15(19)16(11-12)23-18(24)21-10-8-14-6-5-13-3-2-9-20-17(13)22-14/h4-7,11H,2-3,8-10H2,1H3,(H,20,22)(H2,21,23,24)
InChIKeyMHFYPHDAABLELT-UHFFFAOYSA-N
XLogP3.77
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The IUPAC name of 1-(2-chloro-5-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea (CID 70887074) is 1-(2-chloro-5-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea.
What is the SMILES notation for 1-(2-chloro-5-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The canonical SMILES for 1-(2-chloro-5-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea is Cc1ccc(Cl)c(NC(=O)NCCc2ccc3c(n2)NCCC3)c1.
What is the InChIKey of 1-(2-chloro-5-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The InChIKey is MHFYPHDAABLELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O/c1-12-4-7-15(19)16(11-12)23-18(24)21-10-8-14-6-5-13-3-2-9-20-17(13)22-14/h4-7,11H,2-3,8-10H2,1H3,(H,20,22)(H2,21,23,24).
What are the key properties of 1-(2-chloro-5-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
1-(2-chloro-5-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea has a molecular weight of 344.85 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea is sourced from PubChem (CID 70887074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).