N-propyl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide

C15H29N3O — CID 110196372

IUPACN-propyl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide
SMILESCCCNC(=O)N1CCCCCC1CN1CCCC1
InChIInChI=1S/C15H29N3O/c1-2-9-16-15(19)18-12-5-3-4-8-14(18)13-17-10-6-7-11-17/h14H,2-13H2,1H3,(H,16,19)
InChIKeyKDZGFJUUWMQFKA-UHFFFAOYSA-N
MW267.42 g/mol
LogP2.45
Rot. Bonds4

About N-propyl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide

N-propyl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide (PubChem CID 110196372) has the molecular formula C15H29N3O and a molecular weight of 267.42 g/mol. Its IUPAC name is N-propyl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-propyl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide
PubChem CID110196372
Molecular FormulaC15H29N3O
Molecular Weight267.42 g/mol
Exact Mass267.23
IUPAC NameN-propyl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide
SMILESCCCNC(=O)N1CCCCCC1CN1CCCC1
InChIInChI=1S/C15H29N3O/c1-2-9-16-15(19)18-12-5-3-4-8-14(18)13-17-10-6-7-11-17/h14H,2-13H2,1H3,(H,16,19)
InChIKeyKDZGFJUUWMQFKA-UHFFFAOYSA-N
XLogP2.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Cyclohexyl-2-imidazolidinone
CID 580352
N-(1-Cyclohexylpyrrolidin-3-yl)-N'-propan-2-ylcarbamimidic acid
CID 209545
N-ethyl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide
CID 110196370
2-Imidazolidinone, 1-octadecyl-
CID 78689
3,3-Dimethyl-1-((1-methylpyrrolidin-2-yl)methyl)urea
CID 110470360
N-(Propan-2-YL)-2-[(pyrrolidin-1-YL)methyl]azepane-1-carboxamide
CID 110196371
N-Cyclohexyl-2-[(pyrrolidin-1-YL)methyl]azepane-1-carboxamide
CID 124042345
d-4-n-Hexylimidazolidone
CID 9834077
1-Dodecylimidazolidin-2-one
CID 13052967
Hexylimidazolidone
CID 20636606
N-cyclopentyl-4-methyl-1,4-diazepane-1-carboxamide
CID 17180342
N-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-4-methylazepane-1-carboxamide
CID 71969300

Frequently Asked Questions

What is the IUPAC name of N-propyl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide?
The IUPAC name of N-propyl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide (CID 110196372) is N-propyl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide.
What is the SMILES notation for N-propyl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide?
The canonical SMILES for N-propyl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide is CCCNC(=O)N1CCCCCC1CN1CCCC1.
What is the InChIKey of N-propyl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide?
The InChIKey is KDZGFJUUWMQFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O/c1-2-9-16-15(19)18-12-5-3-4-8-14(18)13-17-10-6-7-11-17/h14H,2-13H2,1H3,(H,16,19).
What are the key properties of N-propyl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide?
N-propyl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide has a molecular weight of 267.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide is sourced from PubChem (CID 110196372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).