(2S)-2-amino-N,N'-diheptyl-N,N'-dimethylbutanediamide

C20H41N3O2 — CID 22294490

IUPAC(2S)-2-amino-N,N'-diheptyl-N,N'-dimethylbutanediamide
SMILESCCCCCCCN(C)C(=O)C[C@H](N)C(=O)N(C)CCCCCCC
InChIInChI=1S/C20H41N3O2/c1-5-7-9-11-13-15-22(3)19(24)17-18(21)20(25)23(4)16-14-12-10-8-6-2/h18H,5-17,21H2,1-4H3/t18-/m0/s1
InChIKeyVFVOJDQLLNNDQK-SFHVURJKSA-N
MW355.57 g/mol
LogP3.56
Rot. Bonds15

About (2S)-2-amino-N,N'-diheptyl-N,N'-dimethylbutanediamide

(2S)-2-amino-N,N'-diheptyl-N,N'-dimethylbutanediamide (PubChem CID 22294490) has the molecular formula C20H41N3O2 and a molecular weight of 355.57 g/mol. Its IUPAC name is (2S)-2-amino-N,N'-diheptyl-N,N'-dimethylbutanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N,N'-diheptyl-N,N'-dimethylbutanediamide
PubChem CID22294490
Molecular FormulaC20H41N3O2
Molecular Weight355.57 g/mol
Exact Mass355.32
IUPAC Name(2S)-2-amino-N,N'-diheptyl-N,N'-dimethylbutanediamide
SMILESCCCCCCCN(C)C(=O)C[C@H](N)C(=O)N(C)CCCCCCC
InChIInChI=1S/C20H41N3O2/c1-5-7-9-11-13-15-22(3)19(24)17-18(21)20(25)23(4)16-14-12-10-8-6-2/h18H,5-17,21H2,1-4H3/t18-/m0/s1
InChIKeyVFVOJDQLLNNDQK-SFHVURJKSA-N
XLogP3.56
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.57
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-diamino-N-dodecylpropanamide
CID 10492360
2,4-diamino-N-dodecylbutanamide
CID 10779524
(2S)-2,4-diamino-N-tetradecylbutanamide
CID 127038932
(2R)-2,3-diamino-N-tetradecylpropanamide
CID 146301991
2,3-diamino-N-hexadecylpropanamide
CID 160088093
(2S)-2-amino-N,N-dioctylpropanamide;hydrochloride
CID 145952631
(2S)-2,3-diamino-N-tetradecylpropanamide
CID 146301989
2-amino-N,N'-diheptyl-N,N'-dimethylbutanediamide
CID 607901
N,N,N',N'-tetramethyl-aspartamide
CID 71352300
Asparaginylcadaverine
CID 129777081
l-Glutaminic acid didodecylamide
CID 129844039
(2S)-2,6-diamino-N,N-didecylhexanamide
CID 22874994

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N,N'-diheptyl-N,N'-dimethylbutanediamide?
The IUPAC name of (2S)-2-amino-N,N'-diheptyl-N,N'-dimethylbutanediamide (CID 22294490) is (2S)-2-amino-N,N'-diheptyl-N,N'-dimethylbutanediamide.
What is the SMILES notation for (2S)-2-amino-N,N'-diheptyl-N,N'-dimethylbutanediamide?
The canonical SMILES for (2S)-2-amino-N,N'-diheptyl-N,N'-dimethylbutanediamide is CCCCCCCN(C)C(=O)C[C@H](N)C(=O)N(C)CCCCCCC.
What is the InChIKey of (2S)-2-amino-N,N'-diheptyl-N,N'-dimethylbutanediamide?
The InChIKey is VFVOJDQLLNNDQK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H41N3O2/c1-5-7-9-11-13-15-22(3)19(24)17-18(21)20(25)23(4)16-14-12-10-8-6-2/h18H,5-17,21H2,1-4H3/t18-/m0/s1.
What are the key properties of (2S)-2-amino-N,N'-diheptyl-N,N'-dimethylbutanediamide?
(2S)-2-amino-N,N'-diheptyl-N,N'-dimethylbutanediamide has a molecular weight of 355.57 g/mol, XLogP of 3.56, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N,N'-diheptyl-N,N'-dimethylbutanediamide is sourced from PubChem (CID 22294490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).