N-[3-[3-[5-(azepan-1-ylmethyl)-3-pyridinyl]-6-methylcyclohexa-1,5-dien-1-yl]-3-iminoprop-1-en-2-yl]aniline

C28H34N4 — CID 144928891

IUPACN-[3-[3-[5-(azepan-1-ylmethyl)-3-pyridinyl]-6-methylcyclohexa-1,5-dien-1-yl]-3-iminoprop-1-en-2-yl]aniline
SMILES[H]/N=C(\C(=C)Nc1ccccc1)C1=CC(c2cncc(CN3CCCCCC3)c2)CC=C1C
InChIInChI=1S/C28H34N4/c1-21-12-13-24(17-27(21)28(29)22(2)31-26-10-6-5-7-11-26)25-16-23(18-30-19-25)20-32-14-8-3-4-9-15-32/h5-7,10-12,16-19,24,29,31H,2-4,8-9,13-15,20H2,1H3/b29-28+
InChIKeyQSKIHMJUFGUVAB-ZQHSETAFSA-N
MW426.61 g/mol
LogP6.46
Rot. Bonds7

About N-[3-[3-[5-(azepan-1-ylmethyl)-3-pyridinyl]-6-methylcyclohexa-1,5-dien-1-yl]-3-iminoprop-1-en-2-yl]aniline

N-[3-[3-[5-(azepan-1-ylmethyl)-3-pyridinyl]-6-methylcyclohexa-1,5-dien-1-yl]-3-iminoprop-1-en-2-yl]aniline (PubChem CID 144928891) has the molecular formula C28H34N4 and a molecular weight of 426.61 g/mol. Its IUPAC name is N-[3-[3-[5-(azepan-1-ylmethyl)-3-pyridinyl]-6-methylcyclohexa-1,5-dien-1-yl]-3-iminoprop-1-en-2-yl]aniline.

Molecular Properties

Compound NameN-[3-[3-[5-(azepan-1-ylmethyl)-3-pyridinyl]-6-methylcyclohexa-1,5-dien-1-yl]-3-iminoprop-1-en-2-yl]aniline
PubChem CID144928891
Molecular FormulaC28H34N4
Molecular Weight426.61 g/mol
Exact Mass426.28
IUPAC NameN-[3-[3-[5-(azepan-1-ylmethyl)-3-pyridinyl]-6-methylcyclohexa-1,5-dien-1-yl]-3-iminoprop-1-en-2-yl]aniline
SMILES[H]/N=C(\C(=C)Nc1ccccc1)C1=CC(c2cncc(CN3CCCCCC3)c2)CC=C1C
InChIInChI=1S/C28H34N4/c1-21-12-13-24(17-27(21)28(29)22(2)31-26-10-6-5-7-11-26)25-16-23(18-30-19-25)20-32-14-8-3-4-9-15-32/h5-7,10-12,16-19,24,29,31H,2-4,8-9,13-15,20H2,1H3/b29-28+
InChIKeyQSKIHMJUFGUVAB-ZQHSETAFSA-N
XLogP6.46
TPSA52.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine
CID 142333641
N-[3-[5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-methylpyridin-3-amine
CID 144929350
N-ethyl-N-[1-(5-methyl-2-pyridinyl)ethenyl]propan-1-amine;methane;3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine
CID 142333640
N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]-6-(1-pyrrolidin-1-ylethenyl)pyridin-3-amine
CID 142333605
6-[1-(cyclopentylamino)ethenyl]-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]pyridin-3-amine
CID 142333169
1-phenyl-2-[4-(piperidin-1-ylmethyl)phenyl]ethane-1,2-diimine
CID 58853501
N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]pyridin-3-amine
CID 142333500
N-benzyl-3-(piperidin-1-ylmethyl)aniline
CID 59121183
4-N-(1-cyclopropylethenyl)-3-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]-4-N-methylpyridine-3,4-diamine;5-(pyrrolidin-1-ylmethyl)-3,4-dihydropyridine
CID 142333810
3-ethyl-5-(pyrrolidin-1-ylmethyl)pyridine
CID 89167952
3-methyl-5-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]pyridine
CID 118549028
3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 84927779

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[5-(azepan-1-ylmethyl)-3-pyridinyl]-6-methylcyclohexa-1,5-dien-1-yl]-3-iminoprop-1-en-2-yl]aniline?
The IUPAC name of N-[3-[3-[5-(azepan-1-ylmethyl)-3-pyridinyl]-6-methylcyclohexa-1,5-dien-1-yl]-3-iminoprop-1-en-2-yl]aniline (CID 144928891) is N-[3-[3-[5-(azepan-1-ylmethyl)-3-pyridinyl]-6-methylcyclohexa-1,5-dien-1-yl]-3-iminoprop-1-en-2-yl]aniline.
What is the SMILES notation for N-[3-[3-[5-(azepan-1-ylmethyl)-3-pyridinyl]-6-methylcyclohexa-1,5-dien-1-yl]-3-iminoprop-1-en-2-yl]aniline?
The canonical SMILES for N-[3-[3-[5-(azepan-1-ylmethyl)-3-pyridinyl]-6-methylcyclohexa-1,5-dien-1-yl]-3-iminoprop-1-en-2-yl]aniline is [H]/N=C(\C(=C)Nc1ccccc1)C1=CC(c2cncc(CN3CCCCCC3)c2)CC=C1C.
What is the InChIKey of N-[3-[3-[5-(azepan-1-ylmethyl)-3-pyridinyl]-6-methylcyclohexa-1,5-dien-1-yl]-3-iminoprop-1-en-2-yl]aniline?
The InChIKey is QSKIHMJUFGUVAB-ZQHSETAFSA-N. The full InChI is InChI=1S/C28H34N4/c1-21-12-13-24(17-27(21)28(29)22(2)31-26-10-6-5-7-11-26)25-16-23(18-30-19-25)20-32-14-8-3-4-9-15-32/h5-7,10-12,16-19,24,29,31H,2-4,8-9,13-15,20H2,1H3/b29-28+.
What are the key properties of N-[3-[3-[5-(azepan-1-ylmethyl)-3-pyridinyl]-6-methylcyclohexa-1,5-dien-1-yl]-3-iminoprop-1-en-2-yl]aniline?
N-[3-[3-[5-(azepan-1-ylmethyl)-3-pyridinyl]-6-methylcyclohexa-1,5-dien-1-yl]-3-iminoprop-1-en-2-yl]aniline has a molecular weight of 426.61 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[5-(azepan-1-ylmethyl)-3-pyridinyl]-6-methylcyclohexa-1,5-dien-1-yl]-3-iminoprop-1-en-2-yl]aniline is sourced from PubChem (CID 144928891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).