(3R)-3,7-bis(methylamino)heptan-2-one

C18H40N4O2 — CID 91227284

IUPAC(3R)-3,7-bis(methylamino)heptan-2-one
SMILESCNCCCC[C@@H](NC)C(C)=O.CNCCCC[C@@H](NC)C(C)=O
InChIInChI=1S/2C9H20N2O/c2*1-8(12)9(11-3)6-4-5-7-10-2/h2*9-11H,4-7H2,1-3H3/t2*9-/m11/s1
InChIKeyNSAZCXRZNSUKQL-USJXWOKUSA-N
MW344.54 g/mol
LogP1.11
Rot. Bonds14

About (3R)-3,7-bis(methylamino)heptan-2-one

(3R)-3,7-bis(methylamino)heptan-2-one (PubChem CID 91227284) has the molecular formula C18H40N4O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is (3R)-3,7-bis(methylamino)heptan-2-one.

Molecular Properties

Compound Name(3R)-3,7-bis(methylamino)heptan-2-one
PubChem CID91227284
Molecular FormulaC18H40N4O2
Molecular Weight344.54 g/mol
Exact Mass344.32
IUPAC Name(3R)-3,7-bis(methylamino)heptan-2-one
SMILESCNCCCC[C@@H](NC)C(C)=O.CNCCCC[C@@H](NC)C(C)=O
InChIInChI=1S/2C9H20N2O/c2*1-8(12)9(11-3)6-4-5-7-10-2/h2*9-11H,4-7H2,1-3H3/t2*9-/m11/s1
InChIKeyNSAZCXRZNSUKQL-USJXWOKUSA-N
XLogP1.11
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 72531046
(3S)-3-(ethylamino)-7-(methylamino)heptan-2-one
CID 122647658
N-[(5R)-5-(methylamino)-6-oxoheptyl]propanamide
CID 170089451
3-(methylamino)nonan-2-one
CID 21024660
7-(2,2-dimethylpropylamino)-3-(methylamino)heptan-2-one
CID 131998735
3-hydrazinyl-6-(methylamino)hexan-2-one
CID 155029224
CID 171042672
CID 171042672
7-amino-3-(methylamino)heptan-2-one;ethane
CID 153401274
3-methyl-N-[(5S)-5-(methylamino)-6-oxoheptyl]butanamide
CID 170086271
2,2-dimethyl-N-[5-(methylamino)-6-oxoheptyl]propanamide;methane
CID 159495091
(3S)-6-amino-3-(methylamino)hexan-2-one
CID 59098893
2-methoxy-N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 159874628

Frequently Asked Questions

What is the IUPAC name of (3R)-3,7-bis(methylamino)heptan-2-one?
The IUPAC name of (3R)-3,7-bis(methylamino)heptan-2-one (CID 91227284) is (3R)-3,7-bis(methylamino)heptan-2-one.
What is the SMILES notation for (3R)-3,7-bis(methylamino)heptan-2-one?
The canonical SMILES for (3R)-3,7-bis(methylamino)heptan-2-one is CNCCCC[C@@H](NC)C(C)=O.CNCCCC[C@@H](NC)C(C)=O.
What is the InChIKey of (3R)-3,7-bis(methylamino)heptan-2-one?
The InChIKey is NSAZCXRZNSUKQL-USJXWOKUSA-N. The full InChI is InChI=1S/2C9H20N2O/c2*1-8(12)9(11-3)6-4-5-7-10-2/h2*9-11H,4-7H2,1-3H3/t2*9-/m11/s1.
What are the key properties of (3R)-3,7-bis(methylamino)heptan-2-one?
(3R)-3,7-bis(methylamino)heptan-2-one has a molecular weight of 344.54 g/mol, XLogP of 1.11, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,7-bis(methylamino)heptan-2-one is sourced from PubChem (CID 91227284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).