1-[(3,4-dichlorophenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)ethyl]urea

C19H22Cl2N4O — CID 71590501

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)ethyl]urea
SMILESO=C(NCCc1ccc2c(n1)NCCCC2)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H22Cl2N4O/c20-16-7-4-13(11-17(16)21)12-24-19(26)23-10-8-15-6-5-14-3-1-2-9-22-18(14)25-15/h4-7,11H,1-3,8-10,12H2,(H,22,25)(H2,23,24,26)
InChIKeyDUJFEXCOKXQRQK-UHFFFAOYSA-N
MW393.32 g/mol
LogP4.18
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)ethyl]urea

1-[(3,4-dichlorophenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)ethyl]urea (PubChem CID 71590501) has the molecular formula C19H22Cl2N4O and a molecular weight of 393.32 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)ethyl]urea
PubChem CID71590501
Molecular FormulaC19H22Cl2N4O
Molecular Weight393.32 g/mol
Exact Mass392.12
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)ethyl]urea
SMILESO=C(NCCc1ccc2c(n1)NCCCC2)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H22Cl2N4O/c20-16-7-4-13(11-17(16)21)12-24-19(26)23-10-8-15-6-5-14-3-1-2-9-22-18(14)25-15/h4-7,11H,1-3,8-10,12H2,(H,22,25)(H2,23,24,26)
InChIKeyDUJFEXCOKXQRQK-UHFFFAOYSA-N
XLogP4.18
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(8-acetyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)ethyl]-3-[(3,4-dichlorophenyl)methyl]urea
CID 68524336
1-[2-(4-methoxyphenyl)ethyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 71590344
1-(cyclopropylmethyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 71590224
1-(2-chloro-6-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 71590317
1-(4-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 70887059
1-(2,6-difluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 71590230
1-(3,5-dimethoxyphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 71590396
2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)ethanol
CID 21054357
1-(5-fluoro-2-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 70887060
tert-butyl N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]carbamate
CID 54085210
[6-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]ethyl]-2-pyridinyl]-methylideneazanium
CID 90728318
1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(2,3,4-trifluorophenyl)urea
CID 70887077

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)ethyl]urea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)ethyl]urea (CID 71590501) is 1-[(3,4-dichlorophenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)ethyl]urea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)ethyl]urea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)ethyl]urea is O=C(NCCc1ccc2c(n1)NCCCC2)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)ethyl]urea?
The InChIKey is DUJFEXCOKXQRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O/c20-16-7-4-13(11-17(16)21)12-24-19(26)23-10-8-15-6-5-14-3-1-2-9-22-18(14)25-15/h4-7,11H,1-3,8-10,12H2,(H,22,25)(H2,23,24,26).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)ethyl]urea?
1-[(3,4-dichlorophenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)ethyl]urea has a molecular weight of 393.32 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)ethyl]urea is sourced from PubChem (CID 71590501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).