N'-[[4-(aminomethyl)cyclohexa-1,3-dien-1-yl]methyl]-N-[[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butanediamide

C20H30N4O2 — CID 144517912

IUPACN'-[[4-(aminomethyl)cyclohexa-1,3-dien-1-yl]methyl]-N-[[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butanediamide
SMILESNCC1=CCC(CNC(=O)CCC(=O)NCC2=CC=C(CN)CC2)C=C1
InChIInChI=1S/C20H30N4O2/c21-11-15-1-5-17(6-2-15)13-23-19(25)9-10-20(26)24-14-18-7-3-16(12-22)4-8-18/h1-3,5,7,17H,4,6,8-14,21-22H2,(H,23,25)(H,24,26)
InChIKeyFMOKESZHMPMANF-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.07
Rot. Bonds9

About N'-[[4-(aminomethyl)cyclohexa-1,3-dien-1-yl]methyl]-N-[[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butanediamide

N'-[[4-(aminomethyl)cyclohexa-1,3-dien-1-yl]methyl]-N-[[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butanediamide (PubChem CID 144517912) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is N'-[[4-(aminomethyl)cyclohexa-1,3-dien-1-yl]methyl]-N-[[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butanediamide.

Molecular Properties

Compound NameN'-[[4-(aminomethyl)cyclohexa-1,3-dien-1-yl]methyl]-N-[[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butanediamide
PubChem CID144517912
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC NameN'-[[4-(aminomethyl)cyclohexa-1,3-dien-1-yl]methyl]-N-[[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butanediamide
SMILESNCC1=CCC(CNC(=O)CCC(=O)NCC2=CC=C(CN)CC2)C=C1
InChIInChI=1S/C20H30N4O2/c21-11-15-1-5-17(6-2-15)13-23-19(25)9-10-20(26)24-14-18-7-3-16(12-22)4-8-18/h1-3,5,7,17H,4,6,8-14,21-22H2,(H,23,25)(H,24,26)
InChIKeyFMOKESZHMPMANF-UHFFFAOYSA-N
XLogP1.07
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-(aminomethyl)cyclohexa-1,3-dien-1-yl]methyl]-N-[[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butanediamide?
The IUPAC name of N'-[[4-(aminomethyl)cyclohexa-1,3-dien-1-yl]methyl]-N-[[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butanediamide (CID 144517912) is N'-[[4-(aminomethyl)cyclohexa-1,3-dien-1-yl]methyl]-N-[[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butanediamide.
What is the SMILES notation for N'-[[4-(aminomethyl)cyclohexa-1,3-dien-1-yl]methyl]-N-[[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butanediamide?
The canonical SMILES for N'-[[4-(aminomethyl)cyclohexa-1,3-dien-1-yl]methyl]-N-[[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butanediamide is NCC1=CCC(CNC(=O)CCC(=O)NCC2=CC=C(CN)CC2)C=C1.
What is the InChIKey of N'-[[4-(aminomethyl)cyclohexa-1,3-dien-1-yl]methyl]-N-[[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butanediamide?
The InChIKey is FMOKESZHMPMANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c21-11-15-1-5-17(6-2-15)13-23-19(25)9-10-20(26)24-14-18-7-3-16(12-22)4-8-18/h1-3,5,7,17H,4,6,8-14,21-22H2,(H,23,25)(H,24,26).
What are the key properties of N'-[[4-(aminomethyl)cyclohexa-1,3-dien-1-yl]methyl]-N-[[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butanediamide?
N'-[[4-(aminomethyl)cyclohexa-1,3-dien-1-yl]methyl]-N-[[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butanediamide has a molecular weight of 358.49 g/mol, XLogP of 1.07, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(aminomethyl)cyclohexa-1,3-dien-1-yl]methyl]-N-[[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butanediamide is sourced from PubChem (CID 144517912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).