3-[[2-oxo-3-(propan-2-ylamino)propyl]amino]-7-(propan-2-ylamino)heptan-2-one

C16H33N3O2 — CID 157112180

IUPAC3-[[2-oxo-3-(propan-2-ylamino)propyl]amino]-7-(propan-2-ylamino)heptan-2-one
SMILESCC(=O)C(CCCCNC(C)C)NCC(=O)CNC(C)C
InChIInChI=1S/C16H33N3O2/c1-12(2)17-9-7-6-8-16(14(5)20)19-11-15(21)10-18-13(3)4/h12-13,16-19H,6-11H2,1-5H3
InChIKeyLABUPQVRASTUTM-UHFFFAOYSA-N
MW299.46 g/mol
LogP1.27
Rot. Bonds13

About 3-[[2-oxo-3-(propan-2-ylamino)propyl]amino]-7-(propan-2-ylamino)heptan-2-one

3-[[2-oxo-3-(propan-2-ylamino)propyl]amino]-7-(propan-2-ylamino)heptan-2-one (PubChem CID 157112180) has the molecular formula C16H33N3O2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 3-[[2-oxo-3-(propan-2-ylamino)propyl]amino]-7-(propan-2-ylamino)heptan-2-one.

Molecular Properties

Compound Name3-[[2-oxo-3-(propan-2-ylamino)propyl]amino]-7-(propan-2-ylamino)heptan-2-one
PubChem CID157112180
Molecular FormulaC16H33N3O2
Molecular Weight299.46 g/mol
Exact Mass299.26
IUPAC Name3-[[2-oxo-3-(propan-2-ylamino)propyl]amino]-7-(propan-2-ylamino)heptan-2-one
SMILESCC(=O)C(CCCCNC(C)C)NCC(=O)CNC(C)C
InChIInChI=1S/C16H33N3O2/c1-12(2)17-9-7-6-8-16(14(5)20)19-11-15(21)10-18-13(3)4/h12-13,16-19H,6-11H2,1-5H3
InChIKeyLABUPQVRASTUTM-UHFFFAOYSA-N
XLogP1.27
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3,7-bis(propan-2-ylamino)heptan-2-one
CID 155409413
2-methyl-6-(propan-2-ylamino)hexanamide
CID 166138021
ethane;2-methyl-6-(propan-2-ylamino)hexanamide
CID 166138020
1,7-bis(propan-2-ylamino)heptan-2-one
CID 87627017
3,7-bis(ethylamino)heptan-2-one
CID 143994128
(3S)-3-(ethylamino)-7-(methylamino)heptan-2-one
CID 122647658
(2S)-2-(3,3-dimethylbutanoylamino)-6-(propan-2-ylamino)hexanoic acid
CID 134175354
2-[(2-fluoroacetyl)amino]-N-oxo-6-(propan-2-ylamino)hexanamide
CID 146635039
N-[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]acetamide
CID 134583654
2-[3-(methylamino)propanoylamino]-6-(propan-2-ylamino)-N-[2-(propan-2-ylamino)ethyl]hexanamide
CID 171621363
2-formamido-N-(2-oxoethyl)-6-(propan-2-ylamino)hexanamide
CID 169244537
5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide
CID 177095418

Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-3-(propan-2-ylamino)propyl]amino]-7-(propan-2-ylamino)heptan-2-one?
The IUPAC name of 3-[[2-oxo-3-(propan-2-ylamino)propyl]amino]-7-(propan-2-ylamino)heptan-2-one (CID 157112180) is 3-[[2-oxo-3-(propan-2-ylamino)propyl]amino]-7-(propan-2-ylamino)heptan-2-one.
What is the SMILES notation for 3-[[2-oxo-3-(propan-2-ylamino)propyl]amino]-7-(propan-2-ylamino)heptan-2-one?
The canonical SMILES for 3-[[2-oxo-3-(propan-2-ylamino)propyl]amino]-7-(propan-2-ylamino)heptan-2-one is CC(=O)C(CCCCNC(C)C)NCC(=O)CNC(C)C.
What is the InChIKey of 3-[[2-oxo-3-(propan-2-ylamino)propyl]amino]-7-(propan-2-ylamino)heptan-2-one?
The InChIKey is LABUPQVRASTUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2/c1-12(2)17-9-7-6-8-16(14(5)20)19-11-15(21)10-18-13(3)4/h12-13,16-19H,6-11H2,1-5H3.
What are the key properties of 3-[[2-oxo-3-(propan-2-ylamino)propyl]amino]-7-(propan-2-ylamino)heptan-2-one?
3-[[2-oxo-3-(propan-2-ylamino)propyl]amino]-7-(propan-2-ylamino)heptan-2-one has a molecular weight of 299.46 g/mol, XLogP of 1.27, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-3-(propan-2-ylamino)propyl]amino]-7-(propan-2-ylamino)heptan-2-one is sourced from PubChem (CID 157112180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).