N'-(1,2-dihydropyridin-4-ylmethyl)-N-(piperidin-4-ylmethyl)butane-1,4-diamine

C16H30N4 — CID 5232194

IUPACN'-(1,2-dihydropyridin-4-ylmethyl)-N-(piperidin-4-ylmethyl)butane-1,4-diamine
SMILESC1=CC(CNCCCCNCC2CCNCC2)=CCN1
InChIInChI=1S/C16H30N4/c1(7-19-13-15-3-9-17-10-4-15)2-8-20-14-16-5-11-18-12-6-16/h3-4,9,16-20H,1-2,5-8,10-14H2
InChIKeyQSVDMFDJWQNHMX-UHFFFAOYSA-N
MW278.44 g/mol
LogP0.99
Rot. Bonds9

About N'-(1,2-dihydropyridin-4-ylmethyl)-N-(piperidin-4-ylmethyl)butane-1,4-diamine

N'-(1,2-dihydropyridin-4-ylmethyl)-N-(piperidin-4-ylmethyl)butane-1,4-diamine (PubChem CID 5232194) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is N'-(1,2-dihydropyridin-4-ylmethyl)-N-(piperidin-4-ylmethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(1,2-dihydropyridin-4-ylmethyl)-N-(piperidin-4-ylmethyl)butane-1,4-diamine
PubChem CID5232194
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC NameN'-(1,2-dihydropyridin-4-ylmethyl)-N-(piperidin-4-ylmethyl)butane-1,4-diamine
SMILESC1=CC(CNCCCCNCC2CCNCC2)=CCN1
InChIInChI=1S/C16H30N4/c1(7-19-13-15-3-9-17-10-4-15)2-8-20-14-16-5-11-18-12-6-16/h3-4,9,16-20H,1-2,5-8,10-14H2
InChIKeyQSVDMFDJWQNHMX-UHFFFAOYSA-N
XLogP0.99
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Octahydro 4,4'-bipyridyl
CID 4867470
4-(Piperidin-1-ylmethyl)-1,2-dihydropyridine
CID 23166923
N-[(5Z,6E)-3-(4-amino-3-methylcyclohexa-2,4-dien-1-yl)-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085318
(1Z,3E,5Z)-3-methyl-1-(4-methylidenecyclohexa-1,5-dien-1-yl)-7-piperidin-4-ylhepta-1,3,5-trien-1-amine
CID 135294936
1-(4-piperidin-4-ylbutyl)-3-prop-2-enyl-2H-pyridine
CID 140997105
1-(piperidin-4-ylmethyl)-2H-pyridine
CID 141002026
1-(2-piperidin-4-ylethyl)-2H-pyridine
CID 141096626
(1Z,3Z)-5-piperidin-4-ylpenta-1,3-dien-1-amine
CID 141933487
4-Methylidene-1-(3-piperidin-4-ylpropyl)pyridine
CID 142002005
4-[(3E)-5,6-dimethylhepta-1,3,5-trien-3-yl]piperidine;(1Z)-N,N-dimethyl-1-(6-methylidene-3-prop-1-en-2-ylcyclohexa-2,4-dien-1-ylidene)methanamine
CID 153383091
4-Methyl-1,2-dihydropyridine;4-methylpiperidine;4-methyl-1,2,3,6-tetrahydropyridine
CID 162259025
N'-[2-[1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-4-yl]ethyl]-N,N'-dimethylbutane-1,4-diamine
CID 164861326

Frequently Asked Questions

What is the IUPAC name of N'-(1,2-dihydropyridin-4-ylmethyl)-N-(piperidin-4-ylmethyl)butane-1,4-diamine?
The IUPAC name of N'-(1,2-dihydropyridin-4-ylmethyl)-N-(piperidin-4-ylmethyl)butane-1,4-diamine (CID 5232194) is N'-(1,2-dihydropyridin-4-ylmethyl)-N-(piperidin-4-ylmethyl)butane-1,4-diamine.
What is the SMILES notation for N'-(1,2-dihydropyridin-4-ylmethyl)-N-(piperidin-4-ylmethyl)butane-1,4-diamine?
The canonical SMILES for N'-(1,2-dihydropyridin-4-ylmethyl)-N-(piperidin-4-ylmethyl)butane-1,4-diamine is C1=CC(CNCCCCNCC2CCNCC2)=CCN1.
What is the InChIKey of N'-(1,2-dihydropyridin-4-ylmethyl)-N-(piperidin-4-ylmethyl)butane-1,4-diamine?
The InChIKey is QSVDMFDJWQNHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4/c1(7-19-13-15-3-9-17-10-4-15)2-8-20-14-16-5-11-18-12-6-16/h3-4,9,16-20H,1-2,5-8,10-14H2.
What are the key properties of N'-(1,2-dihydropyridin-4-ylmethyl)-N-(piperidin-4-ylmethyl)butane-1,4-diamine?
N'-(1,2-dihydropyridin-4-ylmethyl)-N-(piperidin-4-ylmethyl)butane-1,4-diamine has a molecular weight of 278.44 g/mol, XLogP of 0.99, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,2-dihydropyridin-4-ylmethyl)-N-(piperidin-4-ylmethyl)butane-1,4-diamine is sourced from PubChem (CID 5232194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).