N-(12-aminododecyl)-2-benzamidobutanediamide

C23H38N4O3 — CID 502144

IUPACN-(12-aminododecyl)-2-benzamidobutanediamide
SMILESNCCCCCCCCCCCCNC(=O)C(CC(N)=O)NC(=O)c1ccccc1
InChIInChI=1S/C23H38N4O3/c24-16-12-7-5-3-1-2-4-6-8-13-17-26-23(30)20(18-21(25)28)27-22(29)19-14-10-9-11-15-19/h9-11,14-15,20H,1-8,12-13,16-18,24H2,(H2,25,28)(H,26,30)(H,27,29)
InChIKeyMXJBLEISZUXLIH-UHFFFAOYSA-N
MW418.58 g/mol
LogP2.64
Rot. Bonds17

About N-(12-aminododecyl)-2-benzamidobutanediamide

N-(12-aminododecyl)-2-benzamidobutanediamide (PubChem CID 502144) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is N-(12-aminododecyl)-2-benzamidobutanediamide.

Molecular Properties

Compound NameN-(12-aminododecyl)-2-benzamidobutanediamide
PubChem CID502144
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC NameN-(12-aminododecyl)-2-benzamidobutanediamide
SMILESNCCCCCCCCCCCCNC(=O)C(CC(N)=O)NC(=O)c1ccccc1
InChIInChI=1S/C23H38N4O3/c24-16-12-7-5-3-1-2-4-6-8-13-17-26-23(30)20(18-21(25)28)27-22(29)19-14-10-9-11-15-19/h9-11,14-15,20H,1-8,12-13,16-18,24H2,(H2,25,28)(H,26,30)(H,27,29)
InChIKeyMXJBLEISZUXLIH-UHFFFAOYSA-N
XLogP2.64
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 52.64
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

N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide
CID 71491217
N-[(2R)-6-amino-1-(hydroxyamino)-1-oxohexan-2-yl]benzamide
CID 20646768
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
tert-butyl N-[(2S)-4-amino-1-(4-aminobutylamino)-1,4-dioxobutan-2-yl]carbamate
CID 10566282
N-[(2R)-4-(4-aminobutylamino)butan-2-yl]benzamide
CID 24768563
methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate
CID 11061840
N-(4-amino-4-oxobutan-2-yl)benzamide
CID 47112685
(4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67334230
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
benzyl 4-amino-2-benzamido-4-oxobutanoate
CID 14420399
N-[(2S)-1-[3-[[(2S)-2-benzamidopropanoyl]amino]propylamino]-1-oxopropan-2-yl]benzamide
CID 71491154
(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-benzamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 54085387

Frequently Asked Questions

What is the IUPAC name of N-(12-aminododecyl)-2-benzamidobutanediamide?
The IUPAC name of N-(12-aminododecyl)-2-benzamidobutanediamide (CID 502144) is N-(12-aminododecyl)-2-benzamidobutanediamide.
What is the SMILES notation for N-(12-aminododecyl)-2-benzamidobutanediamide?
The canonical SMILES for N-(12-aminododecyl)-2-benzamidobutanediamide is NCCCCCCCCCCCCNC(=O)C(CC(N)=O)NC(=O)c1ccccc1.
What is the InChIKey of N-(12-aminododecyl)-2-benzamidobutanediamide?
The InChIKey is MXJBLEISZUXLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c24-16-12-7-5-3-1-2-4-6-8-13-17-26-23(30)20(18-21(25)28)27-22(29)19-14-10-9-11-15-19/h9-11,14-15,20H,1-8,12-13,16-18,24H2,(H2,25,28)(H,26,30)(H,27,29).
What are the key properties of N-(12-aminododecyl)-2-benzamidobutanediamide?
N-(12-aminododecyl)-2-benzamidobutanediamide has a molecular weight of 418.58 g/mol, XLogP of 2.64, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(12-aminododecyl)-2-benzamidobutanediamide is sourced from PubChem (CID 502144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).