[5-(4-chloro-N-methylanilino)-2-pyridinyl]-[3-[N-(cyclopropylmethyl)anilino]phenyl]methanone

C29H26ClN3O — CID 141274138

IUPAC[5-(4-chloro-N-methylanilino)-2-pyridinyl]-[3-[N-(cyclopropylmethyl)anilino]phenyl]methanone
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cccc(N(CC3CC3)c3ccccc3)c2)nc1
InChIInChI=1S/C29H26ClN3O/c1-32(24-14-12-23(30)13-15-24)27-16-17-28(31-19-27)29(34)22-6-5-9-26(18-22)33(20-21-10-11-21)25-7-3-2-4-8-25/h2-9,12-19,21H,10-11,20H2,1H3
InChIKeyFJEDZRIDNAEZMT-UHFFFAOYSA-N
MW468.00 g/mol
LogP7.28
Rot. Bonds8

About [5-(4-chloro-N-methylanilino)-2-pyridinyl]-[3-[N-(cyclopropylmethyl)anilino]phenyl]methanone

[5-(4-chloro-N-methylanilino)-2-pyridinyl]-[3-[N-(cyclopropylmethyl)anilino]phenyl]methanone (PubChem CID 141274138) has the molecular formula C29H26ClN3O and a molecular weight of 468.00 g/mol. Its IUPAC name is [5-(4-chloro-N-methylanilino)-2-pyridinyl]-[3-[N-(cyclopropylmethyl)anilino]phenyl]methanone.

Molecular Properties

Compound Name[5-(4-chloro-N-methylanilino)-2-pyridinyl]-[3-[N-(cyclopropylmethyl)anilino]phenyl]methanone
PubChem CID141274138
Molecular FormulaC29H26ClN3O
Molecular Weight468.00 g/mol
Exact Mass467.18
IUPAC Name[5-(4-chloro-N-methylanilino)-2-pyridinyl]-[3-[N-(cyclopropylmethyl)anilino]phenyl]methanone
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cccc(N(CC3CC3)c3ccccc3)c2)nc1
InChIInChI=1S/C29H26ClN3O/c1-32(24-14-12-23(30)13-15-24)27-16-17-28(31-19-27)29(34)22-6-5-9-26(18-22)33(20-21-10-11-21)25-7-3-2-4-8-25/h2-9,12-19,21H,10-11,20H2,1H3
InChIKeyFJEDZRIDNAEZMT-UHFFFAOYSA-N
XLogP7.28
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.00
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-N-methylanilino)-2-pyridinyl]-[3-[N-(cyclopropylmethyl)anilino]phenyl]methanone?
The IUPAC name of [5-(4-chloro-N-methylanilino)-2-pyridinyl]-[3-[N-(cyclopropylmethyl)anilino]phenyl]methanone (CID 141274138) is [5-(4-chloro-N-methylanilino)-2-pyridinyl]-[3-[N-(cyclopropylmethyl)anilino]phenyl]methanone.
What is the SMILES notation for [5-(4-chloro-N-methylanilino)-2-pyridinyl]-[3-[N-(cyclopropylmethyl)anilino]phenyl]methanone?
The canonical SMILES for [5-(4-chloro-N-methylanilino)-2-pyridinyl]-[3-[N-(cyclopropylmethyl)anilino]phenyl]methanone is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cccc(N(CC3CC3)c3ccccc3)c2)nc1.
What is the InChIKey of [5-(4-chloro-N-methylanilino)-2-pyridinyl]-[3-[N-(cyclopropylmethyl)anilino]phenyl]methanone?
The InChIKey is FJEDZRIDNAEZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O/c1-32(24-14-12-23(30)13-15-24)27-16-17-28(31-19-27)29(34)22-6-5-9-26(18-22)33(20-21-10-11-21)25-7-3-2-4-8-25/h2-9,12-19,21H,10-11,20H2,1H3.
What are the key properties of [5-(4-chloro-N-methylanilino)-2-pyridinyl]-[3-[N-(cyclopropylmethyl)anilino]phenyl]methanone?
[5-(4-chloro-N-methylanilino)-2-pyridinyl]-[3-[N-(cyclopropylmethyl)anilino]phenyl]methanone has a molecular weight of 468.00 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-N-methylanilino)-2-pyridinyl]-[3-[N-(cyclopropylmethyl)anilino]phenyl]methanone is sourced from PubChem (CID 141274138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).