3-methyl-5-(1-phenylhexan-3-ylamino)heptan-4-one

C20H33NO — CID 143057501

IUPAC3-methyl-5-(1-phenylhexan-3-ylamino)heptan-4-one
SMILESCCCC(CCc1ccccc1)NC(CC)C(=O)C(C)CC
InChIInChI=1S/C20H33NO/c1-5-11-18(15-14-17-12-9-8-10-13-17)21-19(7-3)20(22)16(4)6-2/h8-10,12-13,16,18-19,21H,5-7,11,14-15H2,1-4H3
InChIKeySUROGEQVCYCNNX-UHFFFAOYSA-N
MW303.49 g/mol
LogP4.77
Rot. Bonds11

About 3-methyl-5-(1-phenylhexan-3-ylamino)heptan-4-one

3-methyl-5-(1-phenylhexan-3-ylamino)heptan-4-one (PubChem CID 143057501) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is 3-methyl-5-(1-phenylhexan-3-ylamino)heptan-4-one.

Molecular Properties

Compound Name3-methyl-5-(1-phenylhexan-3-ylamino)heptan-4-one
PubChem CID143057501
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Name3-methyl-5-(1-phenylhexan-3-ylamino)heptan-4-one
SMILESCCCC(CCc1ccccc1)NC(CC)C(=O)C(C)CC
InChIInChI=1S/C20H33NO/c1-5-11-18(15-14-17-12-9-8-10-13-17)21-19(7-3)20(22)16(4)6-2/h8-10,12-13,16,18-19,21H,5-7,11,14-15H2,1-4H3
InChIKeySUROGEQVCYCNNX-UHFFFAOYSA-N
XLogP4.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(1-phenylhexan-3-ylamino)heptan-4-one?
The IUPAC name of 3-methyl-5-(1-phenylhexan-3-ylamino)heptan-4-one (CID 143057501) is 3-methyl-5-(1-phenylhexan-3-ylamino)heptan-4-one.
What is the SMILES notation for 3-methyl-5-(1-phenylhexan-3-ylamino)heptan-4-one?
The canonical SMILES for 3-methyl-5-(1-phenylhexan-3-ylamino)heptan-4-one is CCCC(CCc1ccccc1)NC(CC)C(=O)C(C)CC.
What is the InChIKey of 3-methyl-5-(1-phenylhexan-3-ylamino)heptan-4-one?
The InChIKey is SUROGEQVCYCNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO/c1-5-11-18(15-14-17-12-9-8-10-13-17)21-19(7-3)20(22)16(4)6-2/h8-10,12-13,16,18-19,21H,5-7,11,14-15H2,1-4H3.
What are the key properties of 3-methyl-5-(1-phenylhexan-3-ylamino)heptan-4-one?
3-methyl-5-(1-phenylhexan-3-ylamino)heptan-4-one has a molecular weight of 303.49 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1-phenylhexan-3-ylamino)heptan-4-one is sourced from PubChem (CID 143057501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).