N-propan-2-yl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide

C15H29N3O — CID 110196371

IUPACN-propan-2-yl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCCCC1CN1CCCC1
InChIInChI=1S/C15H29N3O/c1-13(2)16-15(19)18-11-5-3-4-8-14(18)12-17-9-6-7-10-17/h13-14H,3-12H2,1-2H3,(H,16,19)
InChIKeyWNTQDUONCFASQU-UHFFFAOYSA-N
MW267.42 g/mol
LogP2.44
Rot. Bonds3

About N-propan-2-yl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide

N-propan-2-yl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide (PubChem CID 110196371) has the molecular formula C15H29N3O and a molecular weight of 267.42 g/mol. Its IUPAC name is N-propan-2-yl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide
PubChem CID110196371
Molecular FormulaC15H29N3O
Molecular Weight267.42 g/mol
Exact Mass267.23
IUPAC NameN-propan-2-yl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCCCC1CN1CCCC1
InChIInChI=1S/C15H29N3O/c1-13(2)16-15(19)18-11-5-3-4-8-14(18)12-17-9-6-7-10-17/h13-14H,3-12H2,1-2H3,(H,16,19)
InChIKeyWNTQDUONCFASQU-UHFFFAOYSA-N
XLogP2.44
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide?
The IUPAC name of N-propan-2-yl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide (CID 110196371) is N-propan-2-yl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide.
What is the SMILES notation for N-propan-2-yl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide?
The canonical SMILES for N-propan-2-yl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide is CC(C)NC(=O)N1CCCCCC1CN1CCCC1.
What is the InChIKey of N-propan-2-yl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide?
The InChIKey is WNTQDUONCFASQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O/c1-13(2)16-15(19)18-11-5-3-4-8-14(18)12-17-9-6-7-10-17/h13-14H,3-12H2,1-2H3,(H,16,19).
What are the key properties of N-propan-2-yl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide?
N-propan-2-yl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide has a molecular weight of 267.42 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide is sourced from PubChem (CID 110196371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).