N-[(2Z,4Z)-4-(2,3,6,7-tetrahydro-1H-azepin-4-ylmethyl)hexa-2,4-dien-2-yl]oxan-4-amine

C18H30N2O — CID 176921934

IUPACN-[(2Z,4Z)-4-(2,3,6,7-tetrahydro-1H-azepin-4-ylmethyl)hexa-2,4-dien-2-yl]oxan-4-amine
SMILESC/C=C(\C=C(\C)NC1CCOCC1)CC1=CCCNCC1
InChIInChI=1S/C18H30N2O/c1-3-16(14-17-5-4-9-19-10-6-17)13-15(2)20-18-7-11-21-12-8-18/h3,5,13,18-20H,4,6-12,14H2,1-2H3/b15-13-,16-3+
InChIKeyVQZLGJAWQPHORZ-WGFKILHBSA-N
MW290.45 g/mol
LogP3.31
Rot. Bonds5

About N-[(2Z,4Z)-4-(2,3,6,7-tetrahydro-1H-azepin-4-ylmethyl)hexa-2,4-dien-2-yl]oxan-4-amine

N-[(2Z,4Z)-4-(2,3,6,7-tetrahydro-1H-azepin-4-ylmethyl)hexa-2,4-dien-2-yl]oxan-4-amine (PubChem CID 176921934) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is N-[(2Z,4Z)-4-(2,3,6,7-tetrahydro-1H-azepin-4-ylmethyl)hexa-2,4-dien-2-yl]oxan-4-amine.

Molecular Properties

Compound NameN-[(2Z,4Z)-4-(2,3,6,7-tetrahydro-1H-azepin-4-ylmethyl)hexa-2,4-dien-2-yl]oxan-4-amine
PubChem CID176921934
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC NameN-[(2Z,4Z)-4-(2,3,6,7-tetrahydro-1H-azepin-4-ylmethyl)hexa-2,4-dien-2-yl]oxan-4-amine
SMILESC/C=C(\C=C(\C)NC1CCOCC1)CC1=CCCNCC1
InChIInChI=1S/C18H30N2O/c1-3-16(14-17-5-4-9-19-10-6-17)13-15(2)20-18-7-11-21-12-8-18/h3,5,13,18-20H,4,6-12,14H2,1-2H3/b15-13-,16-3+
InChIKeyVQZLGJAWQPHORZ-WGFKILHBSA-N
XLogP3.31
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2Z,4Z)-4-(2,3,6,7-tetrahydro-1H-azepin-4-ylmethyl)hexa-2,4-dien-2-yl]oxan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E)-3-(1-amino-2-methylprop-2-enylidene)-N-(3-methoxypropyl)cyclohexen-1-amine
CID 89394858
(2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetonitrile
CID 138528729
methanamine;N-[(2E)-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienyl]-N'-(oxan-4-yl)propane-1,3-diamine
CID 143378321
ethane;(2Z,4E,6Z)-6-(morpholin-3-ylmethyl)nona-2,4,6,8-tetraen-4-amine
CID 145575361
ethane;(2E,4Z,6Z)-4-(morpholin-3-ylmethyl)octa-2,4,6-trien-2-amine
CID 145575422
(3E)-3-(1-aminoethylidene)-N-(3-methoxypropyl)cyclohexen-1-amine
CID 154947579
5-Ethyl-2-(oxan-4-ylamino)cyclohexa-1,5-diene-1-carbonitrile
CID 164034888
N-(6-propan-2-ylcyclohexa-1,5-dien-1-yl)oxan-4-amine
CID 167456511
(1E,4Z)-6-methyl-1-N-(oxan-4-yl)hepta-1,4,6-triene-1,4-diamine
CID 170054399
N-[(3E,5E)-5-ethyl-3-methylocta-3,5-dien-4-yl]oxan-4-amine
CID 142373684
N-[(2E)-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienyl]-N'-(oxan-4-yl)propane-1,3-diamine
CID 143378322
(2E,4Z,6Z)-4-(morpholin-3-ylmethyl)octa-2,4,6-trien-2-amine
CID 145575423

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-4-(2,3,6,7-tetrahydro-1H-azepin-4-ylmethyl)hexa-2,4-dien-2-yl]oxan-4-amine?
The IUPAC name of N-[(2Z,4Z)-4-(2,3,6,7-tetrahydro-1H-azepin-4-ylmethyl)hexa-2,4-dien-2-yl]oxan-4-amine (CID 176921934) is N-[(2Z,4Z)-4-(2,3,6,7-tetrahydro-1H-azepin-4-ylmethyl)hexa-2,4-dien-2-yl]oxan-4-amine.
What is the SMILES notation for N-[(2Z,4Z)-4-(2,3,6,7-tetrahydro-1H-azepin-4-ylmethyl)hexa-2,4-dien-2-yl]oxan-4-amine?
The canonical SMILES for N-[(2Z,4Z)-4-(2,3,6,7-tetrahydro-1H-azepin-4-ylmethyl)hexa-2,4-dien-2-yl]oxan-4-amine is C/C=C(\C=C(\C)NC1CCOCC1)CC1=CCCNCC1.
What is the InChIKey of N-[(2Z,4Z)-4-(2,3,6,7-tetrahydro-1H-azepin-4-ylmethyl)hexa-2,4-dien-2-yl]oxan-4-amine?
The InChIKey is VQZLGJAWQPHORZ-WGFKILHBSA-N. The full InChI is InChI=1S/C18H30N2O/c1-3-16(14-17-5-4-9-19-10-6-17)13-15(2)20-18-7-11-21-12-8-18/h3,5,13,18-20H,4,6-12,14H2,1-2H3/b15-13-,16-3+.
What are the key properties of N-[(2Z,4Z)-4-(2,3,6,7-tetrahydro-1H-azepin-4-ylmethyl)hexa-2,4-dien-2-yl]oxan-4-amine?
N-[(2Z,4Z)-4-(2,3,6,7-tetrahydro-1H-azepin-4-ylmethyl)hexa-2,4-dien-2-yl]oxan-4-amine has a molecular weight of 290.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4Z)-4-(2,3,6,7-tetrahydro-1H-azepin-4-ylmethyl)hexa-2,4-dien-2-yl]oxan-4-amine is sourced from PubChem (CID 176921934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).