(3Z)-5-(4-methyl-1,4-diazepan-1-yl)hepta-3,5-dien-2-imine

C13H23N3 — CID 123398474

IUPAC(3Z)-5-(4-methyl-1,4-diazepan-1-yl)hepta-3,5-dien-2-imine
SMILES[H]/N=C(C)/C=C\C(=CC)N1CCCN(C)CC1
InChIInChI=1S/C13H23N3/c1-4-13(7-6-12(2)14)16-9-5-8-15(3)10-11-16/h4,6-7,14H,5,8-11H2,1-3H3/b7-6-,13-4?,14-12+
InChIKeyQEUPARJEFQYIHN-PAKFBWBPSA-N
MW221.35 g/mol
LogP2.12
Rot. Bonds3

About (3Z)-5-(4-methyl-1,4-diazepan-1-yl)hepta-3,5-dien-2-imine

(3Z)-5-(4-methyl-1,4-diazepan-1-yl)hepta-3,5-dien-2-imine (PubChem CID 123398474) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is (3Z)-5-(4-methyl-1,4-diazepan-1-yl)hepta-3,5-dien-2-imine.

Molecular Properties

Compound Name(3Z)-5-(4-methyl-1,4-diazepan-1-yl)hepta-3,5-dien-2-imine
PubChem CID123398474
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name(3Z)-5-(4-methyl-1,4-diazepan-1-yl)hepta-3,5-dien-2-imine
SMILES[H]/N=C(C)/C=C\C(=CC)N1CCCN(C)CC1
InChIInChI=1S/C13H23N3/c1-4-13(7-6-12(2)14)16-9-5-8-15(3)10-11-16/h4,6-7,14H,5,8-11H2,1-3H3/b7-6-,13-4?,14-12+
InChIKeyQEUPARJEFQYIHN-PAKFBWBPSA-N
XLogP2.12
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2E,4Z)-6-iminohepta-2,4-dien-3-yl]-N-propylethane-1,2-diamine
CID 117908132
N'-[(3Z)-5-iminohexa-1,3-dien-2-yl]-N-propylethane-1,2-diamine
CID 118146500
7-Imino-3-(4-methylpiperazin-1-yl)cyclohepta-1,3,5-trien-1-amine
CID 123179101
(3Z)-5-imino-N-methyl-N-propan-2-ylhexa-1,3-dien-2-amine
CID 123420725
(3E)-4-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-imine
CID 123708264
N'-[(2E,4Z)-6-iminohepta-2,4-dien-3-yl]-N-methyl-N'-propylethane-1,2-diamine
CID 139538976
(3E,5Z)-4-(4-methylpiperazin-1-yl)hepta-3,5-dien-2-imine
CID 141805902
ethane;(2E,4Z)-N-[(Z)-2-iminopent-3-enyl]-N-methylhexa-2,4-dien-2-amine
CID 141950540
ethane;(4E,6E)-7-(4-methyl-1,4-diazepan-1-yl)nona-1,4,6,8-tetraen-4-amine
CID 143028399
(3E)-N,N-diethyl-5-iminohexa-1,3-dien-3-amine
CID 170066353
(2E,4Z)-N-[(Z)-2-iminopent-3-enyl]-N-methylhexa-2,4-dien-2-amine
CID 141950541
(4E,6E)-7-(4-methyl-1,4-diazepan-1-yl)nona-1,4,6,8-tetraen-4-amine
CID 143028400

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(4-methyl-1,4-diazepan-1-yl)hepta-3,5-dien-2-imine?
The IUPAC name of (3Z)-5-(4-methyl-1,4-diazepan-1-yl)hepta-3,5-dien-2-imine (CID 123398474) is (3Z)-5-(4-methyl-1,4-diazepan-1-yl)hepta-3,5-dien-2-imine.
What is the SMILES notation for (3Z)-5-(4-methyl-1,4-diazepan-1-yl)hepta-3,5-dien-2-imine?
The canonical SMILES for (3Z)-5-(4-methyl-1,4-diazepan-1-yl)hepta-3,5-dien-2-imine is [H]/N=C(C)/C=C\C(=CC)N1CCCN(C)CC1.
What is the InChIKey of (3Z)-5-(4-methyl-1,4-diazepan-1-yl)hepta-3,5-dien-2-imine?
The InChIKey is QEUPARJEFQYIHN-PAKFBWBPSA-N. The full InChI is InChI=1S/C13H23N3/c1-4-13(7-6-12(2)14)16-9-5-8-15(3)10-11-16/h4,6-7,14H,5,8-11H2,1-3H3/b7-6-,13-4?,14-12+.
What are the key properties of (3Z)-5-(4-methyl-1,4-diazepan-1-yl)hepta-3,5-dien-2-imine?
(3Z)-5-(4-methyl-1,4-diazepan-1-yl)hepta-3,5-dien-2-imine has a molecular weight of 221.35 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(4-methyl-1,4-diazepan-1-yl)hepta-3,5-dien-2-imine is sourced from PubChem (CID 123398474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).