1-[(3-methyl-2-pyridinyl)methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea

C19H23N3O — CID 146140314

IUPAC1-[(3-methyl-2-pyridinyl)methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea
SMILESCc1cccnc1CNC(=O)NC1CCCc2ccccc2C1
InChIInChI=1S/C19H23N3O/c1-14-6-5-11-20-18(14)13-21-19(23)22-17-10-4-9-15-7-2-3-8-16(15)12-17/h2-3,5-8,11,17H,4,9-10,12-13H2,1H3,(H2,21,22,23)
InChIKeyKVDCJVHHYYLMPX-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.14
Rot. Bonds3

About 1-[(3-methyl-2-pyridinyl)methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea

1-[(3-methyl-2-pyridinyl)methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea (PubChem CID 146140314) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-[(3-methyl-2-pyridinyl)methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea.

Molecular Properties

Compound Name1-[(3-methyl-2-pyridinyl)methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea
PubChem CID146140314
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name1-[(3-methyl-2-pyridinyl)methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea
SMILESCc1cccnc1CNC(=O)NC1CCCc2ccccc2C1
InChIInChI=1S/C19H23N3O/c1-14-6-5-11-20-18(14)13-21-19(23)22-17-10-4-9-15-7-2-3-8-16(15)12-17/h2-3,5-8,11,17H,4,9-10,12-13H2,1H3,(H2,21,22,23)
InChIKeyKVDCJVHHYYLMPX-UHFFFAOYSA-N
XLogP3.14
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-2-pyridinyl)methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea?
The IUPAC name of 1-[(3-methyl-2-pyridinyl)methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea (CID 146140314) is 1-[(3-methyl-2-pyridinyl)methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea.
What is the SMILES notation for 1-[(3-methyl-2-pyridinyl)methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea?
The canonical SMILES for 1-[(3-methyl-2-pyridinyl)methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea is Cc1cccnc1CNC(=O)NC1CCCc2ccccc2C1.
What is the InChIKey of 1-[(3-methyl-2-pyridinyl)methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea?
The InChIKey is KVDCJVHHYYLMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O/c1-14-6-5-11-20-18(14)13-21-19(23)22-17-10-4-9-15-7-2-3-8-16(15)12-17/h2-3,5-8,11,17H,4,9-10,12-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-[(3-methyl-2-pyridinyl)methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea?
1-[(3-methyl-2-pyridinyl)methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea has a molecular weight of 309.41 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-2-pyridinyl)methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea is sourced from PubChem (CID 146140314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).