1-N-[3-[heptyl(methyl)amino]-3-oxopropyl]-1-N-methyl-2-N,2-N-bis(2-methylpropyl)cyclohexane-1,2-dicarboxamide

C28H53N3O3 — CID 622301

IUPAC1-N-[3-[heptyl(methyl)amino]-3-oxopropyl]-1-N-methyl-2-N,2-N-bis(2-methylpropyl)cyclohexane-1,2-dicarboxamide
SMILESCCCCCCCN(C)C(=O)CCN(C)C(=O)C1CCCCC1C(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C28H53N3O3/c1-8-9-10-11-14-18-29(6)26(32)17-19-30(7)27(33)24-15-12-13-16-25(24)28(34)31(20-22(2)3)21-23(4)5/h22-25H,8-21H2,1-7H3
InChIKeyWWYVWUDLGPQTNO-UHFFFAOYSA-N
MW479.75 g/mol
LogP5.21
Rot. Bonds15

About 1-N-[3-[heptyl(methyl)amino]-3-oxopropyl]-1-N-methyl-2-N,2-N-bis(2-methylpropyl)cyclohexane-1,2-dicarboxamide

1-N-[3-[heptyl(methyl)amino]-3-oxopropyl]-1-N-methyl-2-N,2-N-bis(2-methylpropyl)cyclohexane-1,2-dicarboxamide (PubChem CID 622301) has the molecular formula C28H53N3O3 and a molecular weight of 479.75 g/mol. Its IUPAC name is 1-N-[3-[heptyl(methyl)amino]-3-oxopropyl]-1-N-methyl-2-N,2-N-bis(2-methylpropyl)cyclohexane-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[3-[heptyl(methyl)amino]-3-oxopropyl]-1-N-methyl-2-N,2-N-bis(2-methylpropyl)cyclohexane-1,2-dicarboxamide
PubChem CID622301
Molecular FormulaC28H53N3O3
Molecular Weight479.75 g/mol
Exact Mass479.41
IUPAC Name1-N-[3-[heptyl(methyl)amino]-3-oxopropyl]-1-N-methyl-2-N,2-N-bis(2-methylpropyl)cyclohexane-1,2-dicarboxamide
SMILESCCCCCCCN(C)C(=O)CCN(C)C(=O)C1CCCCC1C(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C28H53N3O3/c1-8-9-10-11-14-18-29(6)26(32)17-19-30(7)27(33)24-15-12-13-16-25(24)28(34)31(20-22(2)3)21-23(4)5/h22-25H,8-21H2,1-7H3
InChIKeyWWYVWUDLGPQTNO-UHFFFAOYSA-N
XLogP5.21
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.75
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[3-[heptyl(methyl)amino]-3-oxopropyl]-1-N-methyl-2-N,2-N-bis(2-methylpropyl)cyclohexane-1,2-dicarboxamide?
The IUPAC name of 1-N-[3-[heptyl(methyl)amino]-3-oxopropyl]-1-N-methyl-2-N,2-N-bis(2-methylpropyl)cyclohexane-1,2-dicarboxamide (CID 622301) is 1-N-[3-[heptyl(methyl)amino]-3-oxopropyl]-1-N-methyl-2-N,2-N-bis(2-methylpropyl)cyclohexane-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[3-[heptyl(methyl)amino]-3-oxopropyl]-1-N-methyl-2-N,2-N-bis(2-methylpropyl)cyclohexane-1,2-dicarboxamide?
The canonical SMILES for 1-N-[3-[heptyl(methyl)amino]-3-oxopropyl]-1-N-methyl-2-N,2-N-bis(2-methylpropyl)cyclohexane-1,2-dicarboxamide is CCCCCCCN(C)C(=O)CCN(C)C(=O)C1CCCCC1C(=O)N(CC(C)C)CC(C)C.
What is the InChIKey of 1-N-[3-[heptyl(methyl)amino]-3-oxopropyl]-1-N-methyl-2-N,2-N-bis(2-methylpropyl)cyclohexane-1,2-dicarboxamide?
The InChIKey is WWYVWUDLGPQTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N3O3/c1-8-9-10-11-14-18-29(6)26(32)17-19-30(7)27(33)24-15-12-13-16-25(24)28(34)31(20-22(2)3)21-23(4)5/h22-25H,8-21H2,1-7H3.
What are the key properties of 1-N-[3-[heptyl(methyl)amino]-3-oxopropyl]-1-N-methyl-2-N,2-N-bis(2-methylpropyl)cyclohexane-1,2-dicarboxamide?
1-N-[3-[heptyl(methyl)amino]-3-oxopropyl]-1-N-methyl-2-N,2-N-bis(2-methylpropyl)cyclohexane-1,2-dicarboxamide has a molecular weight of 479.75 g/mol, XLogP of 5.21, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-[heptyl(methyl)amino]-3-oxopropyl]-1-N-methyl-2-N,2-N-bis(2-methylpropyl)cyclohexane-1,2-dicarboxamide is sourced from PubChem (CID 622301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).