N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide

C16H33N3O2 — CID 167356517

IUPACN-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide
SMILESCCCCCCNC(=O)C(CN)NC(=O)CCCCCC
InChIInChI=1S/C16H33N3O2/c1-3-5-7-9-11-15(20)19-14(13-17)16(21)18-12-10-8-6-4-2/h14H,3-13,17H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyNELQSHJSUVIEKV-UHFFFAOYSA-N
MW299.46 g/mol
LogP2.10
Rot. Bonds13

About N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide

N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide (PubChem CID 167356517) has the molecular formula C16H33N3O2 and a molecular weight of 299.46 g/mol. Its IUPAC name is N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide.

Molecular Properties

Compound NameN-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide
PubChem CID167356517
Molecular FormulaC16H33N3O2
Molecular Weight299.46 g/mol
Exact Mass299.26
IUPAC NameN-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide
SMILESCCCCCCNC(=O)C(CN)NC(=O)CCCCCC
InChIInChI=1S/C16H33N3O2/c1-3-5-7-9-11-15(20)19-14(13-17)16(21)18-12-10-8-6-4-2/h14H,3-13,17H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyNELQSHJSUVIEKV-UHFFFAOYSA-N
XLogP2.10
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide
CID 10010617
N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-oxo-1-(pentylamino)hexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 122633004
N-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364007
N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide
CID 155935614
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
CID 135364067
N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364086
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364087
3-amino-2-(hexadecanoylamino)propanoic acid
CID 155315524
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide?
The IUPAC name of N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide (CID 167356517) is N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide.
What is the SMILES notation for N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide?
The canonical SMILES for N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide is CCCCCCNC(=O)C(CN)NC(=O)CCCCCC.
What is the InChIKey of N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide?
The InChIKey is NELQSHJSUVIEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2/c1-3-5-7-9-11-15(20)19-14(13-17)16(21)18-12-10-8-6-4-2/h14H,3-13,17H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide?
N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide has a molecular weight of 299.46 g/mol, XLogP of 2.10, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide is sourced from PubChem (CID 167356517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).