1-[3-[[4-(aminomethyl)cyclohexyl]amino]propyl]-5-methylidenepyrrolidin-2-one;chlorobenzene

C21H32ClN3O — CID 143705761

IUPAC1-[3-[[4-(aminomethyl)cyclohexyl]amino]propyl]-5-methylidenepyrrolidin-2-one;chlorobenzene
SMILESC=C1CCC(=O)N1CCCNC1CCC(CN)CC1.Clc1ccccc1
InChIInChI=1S/C15H27N3O.C6H5Cl/c1-12-3-8-15(19)18(12)10-2-9-17-14-6-4-13(11-16)5-7-14;7-6-4-2-1-3-5-6/h13-14,17H,1-11,16H2;1-5H
InChIKeyKEYVUUKTZDKBPM-UHFFFAOYSA-N
MW377.96 g/mol
LogP3.96
Rot. Bonds6

About 1-[3-[[4-(aminomethyl)cyclohexyl]amino]propyl]-5-methylidenepyrrolidin-2-one;chlorobenzene

1-[3-[[4-(aminomethyl)cyclohexyl]amino]propyl]-5-methylidenepyrrolidin-2-one;chlorobenzene (PubChem CID 143705761) has the molecular formula C21H32ClN3O and a molecular weight of 377.96 g/mol. Its IUPAC name is 1-[3-[[4-(aminomethyl)cyclohexyl]amino]propyl]-5-methylidenepyrrolidin-2-one;chlorobenzene.

Molecular Properties

Compound Name1-[3-[[4-(aminomethyl)cyclohexyl]amino]propyl]-5-methylidenepyrrolidin-2-one;chlorobenzene
PubChem CID143705761
Molecular FormulaC21H32ClN3O
Molecular Weight377.96 g/mol
Exact Mass377.22
IUPAC Name1-[3-[[4-(aminomethyl)cyclohexyl]amino]propyl]-5-methylidenepyrrolidin-2-one;chlorobenzene
SMILESC=C1CCC(=O)N1CCCNC1CCC(CN)CC1.Clc1ccccc1
InChIInChI=1S/C15H27N3O.C6H5Cl/c1-12-3-8-15(19)18(12)10-2-9-17-14-6-4-13(11-16)5-7-14;7-6-4-2-1-3-5-6/h13-14,17H,1-11,16H2;1-5H
InChIKeyKEYVUUKTZDKBPM-UHFFFAOYSA-N
XLogP3.96
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.96
LogP ≤ 53.96
H-Bond Donors ≤ 52
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-[3-[[4-(aminomethyl)cyclohexyl]amino]propyl]-5-methylidenepyrrolidin-2-one;chlorobenzene?
The IUPAC name of 1-[3-[[4-(aminomethyl)cyclohexyl]amino]propyl]-5-methylidenepyrrolidin-2-one;chlorobenzene (CID 143705761) is 1-[3-[[4-(aminomethyl)cyclohexyl]amino]propyl]-5-methylidenepyrrolidin-2-one;chlorobenzene.
What is the SMILES notation for 1-[3-[[4-(aminomethyl)cyclohexyl]amino]propyl]-5-methylidenepyrrolidin-2-one;chlorobenzene?
The canonical SMILES for 1-[3-[[4-(aminomethyl)cyclohexyl]amino]propyl]-5-methylidenepyrrolidin-2-one;chlorobenzene is C=C1CCC(=O)N1CCCNC1CCC(CN)CC1.Clc1ccccc1.
What is the InChIKey of 1-[3-[[4-(aminomethyl)cyclohexyl]amino]propyl]-5-methylidenepyrrolidin-2-one;chlorobenzene?
The InChIKey is KEYVUUKTZDKBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O.C6H5Cl/c1-12-3-8-15(19)18(12)10-2-9-17-14-6-4-13(11-16)5-7-14;7-6-4-2-1-3-5-6/h13-14,17H,1-11,16H2;1-5H.
What are the key properties of 1-[3-[[4-(aminomethyl)cyclohexyl]amino]propyl]-5-methylidenepyrrolidin-2-one;chlorobenzene?
1-[3-[[4-(aminomethyl)cyclohexyl]amino]propyl]-5-methylidenepyrrolidin-2-one;chlorobenzene has a molecular weight of 377.96 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(aminomethyl)cyclohexyl]amino]propyl]-5-methylidenepyrrolidin-2-one;chlorobenzene is sourced from PubChem (CID 143705761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).