4-(hexylamino)-N-[(3R)-pyrrolidin-3-yl]cycloheptane-1-carboxamide

C18H35N3O — CID 166956046

IUPAC4-(hexylamino)-N-[(3R)-pyrrolidin-3-yl]cycloheptane-1-carboxamide
SMILESCCCCCCNC1CCCC(C(=O)N[C@@H]2CCNC2)CC1
InChIInChI=1S/C18H35N3O/c1-2-3-4-5-12-20-16-8-6-7-15(9-10-16)18(22)21-17-11-13-19-14-17/h15-17,19-20H,2-14H2,1H3,(H,21,22)/t15?,16?,17-/m1/s1
InChIKeyQNLQBWREPFJVBE-OFLPRAFFSA-N
MW309.50 g/mol
LogP2.58
Rot. Bonds8

About 4-(hexylamino)-N-[(3R)-pyrrolidin-3-yl]cycloheptane-1-carboxamide

4-(hexylamino)-N-[(3R)-pyrrolidin-3-yl]cycloheptane-1-carboxamide (PubChem CID 166956046) has the molecular formula C18H35N3O and a molecular weight of 309.50 g/mol. Its IUPAC name is 4-(hexylamino)-N-[(3R)-pyrrolidin-3-yl]cycloheptane-1-carboxamide.

Molecular Properties

Compound Name4-(hexylamino)-N-[(3R)-pyrrolidin-3-yl]cycloheptane-1-carboxamide
PubChem CID166956046
Molecular FormulaC18H35N3O
Molecular Weight309.50 g/mol
Exact Mass309.28
IUPAC Name4-(hexylamino)-N-[(3R)-pyrrolidin-3-yl]cycloheptane-1-carboxamide
SMILESCCCCCCNC1CCCC(C(=O)N[C@@H]2CCNC2)CC1
InChIInChI=1S/C18H35N3O/c1-2-3-4-5-12-20-16-8-6-7-15(9-10-16)18(22)21-17-11-13-19-14-17/h15-17,19-20H,2-14H2,1H3,(H,21,22)/t15?,16?,17-/m1/s1
InChIKeyQNLQBWREPFJVBE-OFLPRAFFSA-N
XLogP2.58
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-pyrrolidin-3-ylcyclopentanecarboxamide;hydrochloride
CID 146675555
4-(cyclopentanecarbonylamino)-N-piperidin-3-ylcyclohexane-1-carboxamide;hydrochloride
CID 119427846
4-methyl-N-piperidin-3-ylcyclohexane-1-carboxamide
CID 81470564
1-heptyl-3-piperidin-3-ylurea
CID 142180143
(3S)-N-butylpyrrolidin-3-amine
CID 154470800
3-(hexylamino)cyclohexane-1-carboxylic acid
CID 63043531
N-[4-(propylamino)cyclohexyl]cyclooctanecarboxamide
CID 65019205
4-(pentylamino)cyclohexane-1-carboxylic acid
CID 60810044
N-[(3R)-pyrrolidin-3-yl]piperidine-4-carboxamide
CID 91470745
N-[(3S)-pyrrolidin-3-yl]decanamide
CID 79688087
4-chloro-N-decylcyclohexan-1-amine
CID 65024074
4-chloro-N-hexylcyclohexan-1-amine
CID 65024365

Frequently Asked Questions

What is the IUPAC name of 4-(hexylamino)-N-[(3R)-pyrrolidin-3-yl]cycloheptane-1-carboxamide?
The IUPAC name of 4-(hexylamino)-N-[(3R)-pyrrolidin-3-yl]cycloheptane-1-carboxamide (CID 166956046) is 4-(hexylamino)-N-[(3R)-pyrrolidin-3-yl]cycloheptane-1-carboxamide.
What is the SMILES notation for 4-(hexylamino)-N-[(3R)-pyrrolidin-3-yl]cycloheptane-1-carboxamide?
The canonical SMILES for 4-(hexylamino)-N-[(3R)-pyrrolidin-3-yl]cycloheptane-1-carboxamide is CCCCCCNC1CCCC(C(=O)N[C@@H]2CCNC2)CC1.
What is the InChIKey of 4-(hexylamino)-N-[(3R)-pyrrolidin-3-yl]cycloheptane-1-carboxamide?
The InChIKey is QNLQBWREPFJVBE-OFLPRAFFSA-N. The full InChI is InChI=1S/C18H35N3O/c1-2-3-4-5-12-20-16-8-6-7-15(9-10-16)18(22)21-17-11-13-19-14-17/h15-17,19-20H,2-14H2,1H3,(H,21,22)/t15?,16?,17-/m1/s1.
What are the key properties of 4-(hexylamino)-N-[(3R)-pyrrolidin-3-yl]cycloheptane-1-carboxamide?
4-(hexylamino)-N-[(3R)-pyrrolidin-3-yl]cycloheptane-1-carboxamide has a molecular weight of 309.50 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexylamino)-N-[(3R)-pyrrolidin-3-yl]cycloheptane-1-carboxamide is sourced from PubChem (CID 166956046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).