N-[6-[[(E)-but-2-enoyl]amino]hexyl]-N'-ethyl-N'-[2-(methylamino)ethyl]pentanediamide

C20H38N4O3 — CID 142489135

IUPACN-[6-[[(E)-but-2-enoyl]amino]hexyl]-N'-ethyl-N'-[2-(methylamino)ethyl]pentanediamide
SMILESC/C=C/C(=O)NCCCCCCNC(=O)CCCC(=O)N(CC)CCNC
InChIInChI=1S/C20H38N4O3/c1-4-11-18(25)22-14-8-6-7-9-15-23-19(26)12-10-13-20(27)24(5-2)17-16-21-3/h4,11,21H,5-10,12-17H2,1-3H3,(H,22,25)(H,23,26)/b11-4+
InChIKeyYKAIPBIFOADOJE-NYYWCZLTSA-N
MW382.55 g/mol
LogP1.59
Rot. Bonds16

About N-[6-[[(E)-but-2-enoyl]amino]hexyl]-N'-ethyl-N'-[2-(methylamino)ethyl]pentanediamide

N-[6-[[(E)-but-2-enoyl]amino]hexyl]-N'-ethyl-N'-[2-(methylamino)ethyl]pentanediamide (PubChem CID 142489135) has the molecular formula C20H38N4O3 and a molecular weight of 382.55 g/mol. Its IUPAC name is N-[6-[[(E)-but-2-enoyl]amino]hexyl]-N'-ethyl-N'-[2-(methylamino)ethyl]pentanediamide.

Molecular Properties

Compound NameN-[6-[[(E)-but-2-enoyl]amino]hexyl]-N'-ethyl-N'-[2-(methylamino)ethyl]pentanediamide
PubChem CID142489135
Molecular FormulaC20H38N4O3
Molecular Weight382.55 g/mol
Exact Mass382.29
IUPAC NameN-[6-[[(E)-but-2-enoyl]amino]hexyl]-N'-ethyl-N'-[2-(methylamino)ethyl]pentanediamide
SMILESC/C=C/C(=O)NCCCCCCNC(=O)CCCC(=O)N(CC)CCNC
InChIInChI=1S/C20H38N4O3/c1-4-11-18(25)22-14-8-6-7-9-15-23-19(26)12-10-13-20(27)24(5-2)17-16-21-3/h4,11,21H,5-10,12-17H2,1-3H3,(H,22,25)(H,23,26)/b11-4+
InChIKeyYKAIPBIFOADOJE-NYYWCZLTSA-N
XLogP1.59
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-(methylamino)pentyl]but-2-enamide
CID 91428426
N-[5-(diethylamino)pentyl]but-2-enamide
CID 91596429
N',N'-dioctadecyl-N-pentylhexanediamide
CID 174301276
3-[[5-(diethylamino)-5-oxopentanoyl]amino]propanoic acid
CID 119177201
N-[2-[octanoyl-[2-(octanoylamino)ethyl]amino]ethyl]octanamide
CID 90402751
2-amino-N-ethyl-N-[2-(methylamino)ethyl]acetamide
CID 145342437
N-(7-methyloctyl)but-2-enamide
CID 112727082
N-(3-aminobutyl)-N',N'-diethylpentanediamide
CID 119495804
N'-heptyl-N-hexylpentanediamide
CID 154688669
N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide
CID 3020501
prop-2-enyl N-[6-[[2-(ethylamino)-2-oxoethyl]-[2-[11-(methylamino)undecanoylamino]ethyl]amino]-6-oxohexyl]carbamate
CID 59809074
(E)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-[(3E)-penta-1,3-dien-2-yl]amino]ethyl]but-2-enamide
CID 135130002

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(E)-but-2-enoyl]amino]hexyl]-N'-ethyl-N'-[2-(methylamino)ethyl]pentanediamide?
The IUPAC name of N-[6-[[(E)-but-2-enoyl]amino]hexyl]-N'-ethyl-N'-[2-(methylamino)ethyl]pentanediamide (CID 142489135) is N-[6-[[(E)-but-2-enoyl]amino]hexyl]-N'-ethyl-N'-[2-(methylamino)ethyl]pentanediamide.
What is the SMILES notation for N-[6-[[(E)-but-2-enoyl]amino]hexyl]-N'-ethyl-N'-[2-(methylamino)ethyl]pentanediamide?
The canonical SMILES for N-[6-[[(E)-but-2-enoyl]amino]hexyl]-N'-ethyl-N'-[2-(methylamino)ethyl]pentanediamide is C/C=C/C(=O)NCCCCCCNC(=O)CCCC(=O)N(CC)CCNC.
What is the InChIKey of N-[6-[[(E)-but-2-enoyl]amino]hexyl]-N'-ethyl-N'-[2-(methylamino)ethyl]pentanediamide?
The InChIKey is YKAIPBIFOADOJE-NYYWCZLTSA-N. The full InChI is InChI=1S/C20H38N4O3/c1-4-11-18(25)22-14-8-6-7-9-15-23-19(26)12-10-13-20(27)24(5-2)17-16-21-3/h4,11,21H,5-10,12-17H2,1-3H3,(H,22,25)(H,23,26)/b11-4+.
What are the key properties of N-[6-[[(E)-but-2-enoyl]amino]hexyl]-N'-ethyl-N'-[2-(methylamino)ethyl]pentanediamide?
N-[6-[[(E)-but-2-enoyl]amino]hexyl]-N'-ethyl-N'-[2-(methylamino)ethyl]pentanediamide has a molecular weight of 382.55 g/mol, XLogP of 1.59, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(E)-but-2-enoyl]amino]hexyl]-N'-ethyl-N'-[2-(methylamino)ethyl]pentanediamide is sourced from PubChem (CID 142489135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).