4-(4-methylanilino)-1-propan-2-ylazepane-4-carboxamide

C17H27N3O — CID 65075790

IUPAC4-(4-methylanilino)-1-propan-2-ylazepane-4-carboxamide
SMILESCc1ccc(NC2(C(N)=O)CCCN(C(C)C)CC2)cc1
InChIInChI=1S/C17H27N3O/c1-13(2)20-11-4-9-17(10-12-20,16(18)21)19-15-7-5-14(3)6-8-15/h5-8,13,19H,4,9-12H2,1-3H3,(H2,18,21)
InChIKeyYASNTYZLQOLYQY-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.53
Rot. Bonds4

About 4-(4-methylanilino)-1-propan-2-ylazepane-4-carboxamide

4-(4-methylanilino)-1-propan-2-ylazepane-4-carboxamide (PubChem CID 65075790) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-(4-methylanilino)-1-propan-2-ylazepane-4-carboxamide.

Molecular Properties

Compound Name4-(4-methylanilino)-1-propan-2-ylazepane-4-carboxamide
PubChem CID65075790
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name4-(4-methylanilino)-1-propan-2-ylazepane-4-carboxamide
SMILESCc1ccc(NC2(C(N)=O)CCCN(C(C)C)CC2)cc1
InChIInChI=1S/C17H27N3O/c1-13(2)20-11-4-9-17(10-12-20,16(18)21)19-15-7-5-14(3)6-8-15/h5-8,13,19H,4,9-12H2,1-3H3,(H2,18,21)
InChIKeyYASNTYZLQOLYQY-UHFFFAOYSA-N
XLogP2.53
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylanilino)-1-propan-2-ylazepane-4-carboxamide?
The IUPAC name of 4-(4-methylanilino)-1-propan-2-ylazepane-4-carboxamide (CID 65075790) is 4-(4-methylanilino)-1-propan-2-ylazepane-4-carboxamide.
What is the SMILES notation for 4-(4-methylanilino)-1-propan-2-ylazepane-4-carboxamide?
The canonical SMILES for 4-(4-methylanilino)-1-propan-2-ylazepane-4-carboxamide is Cc1ccc(NC2(C(N)=O)CCCN(C(C)C)CC2)cc1.
What is the InChIKey of 4-(4-methylanilino)-1-propan-2-ylazepane-4-carboxamide?
The InChIKey is YASNTYZLQOLYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-13(2)20-11-4-9-17(10-12-20,16(18)21)19-15-7-5-14(3)6-8-15/h5-8,13,19H,4,9-12H2,1-3H3,(H2,18,21).
What are the key properties of 4-(4-methylanilino)-1-propan-2-ylazepane-4-carboxamide?
4-(4-methylanilino)-1-propan-2-ylazepane-4-carboxamide has a molecular weight of 289.42 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylanilino)-1-propan-2-ylazepane-4-carboxamide is sourced from PubChem (CID 65075790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).