N-[[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine

C24H34ClN3O — CID 78150258

IUPACN-[[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine
SMILESCC1=CC(CNC2CCOCC2)C(C(C)C)CC1Cc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C24H34ClN3O/c1-15(2)21-11-17(12-24-27-22-5-4-19(25)13-23(22)28-24)16(3)10-18(21)14-26-20-6-8-29-9-7-20/h4-5,10,13,15,17-18,20-21,26H,6-9,11-12,14H2,1-3H3,(H,27,28)
InChIKeyQMTNRNUKMQSYCV-UHFFFAOYSA-N
MW416.01 g/mol
LogP5.38
Rot. Bonds6

About N-[[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine

N-[[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine (PubChem CID 78150258) has the molecular formula C24H34ClN3O and a molecular weight of 416.01 g/mol. Its IUPAC name is N-[[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine
PubChem CID78150258
Molecular FormulaC24H34ClN3O
Molecular Weight416.01 g/mol
Exact Mass415.24
IUPAC NameN-[[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine
SMILESCC1=CC(CNC2CCOCC2)C(C(C)C)CC1Cc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C24H34ClN3O/c1-15(2)21-11-17(12-24-27-22-5-4-19(25)13-23(22)28-24)16(3)10-18(21)14-26-20-6-8-29-9-7-20/h4-5,10,13,15,17-18,20-21,26H,6-9,11-12,14H2,1-3H3,(H,27,28)
InChIKeyQMTNRNUKMQSYCV-UHFFFAOYSA-N
XLogP5.38
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.01
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine?
The IUPAC name of N-[[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine (CID 78150258) is N-[[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine.
What is the SMILES notation for N-[[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine?
The canonical SMILES for N-[[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine is CC1=CC(CNC2CCOCC2)C(C(C)C)CC1Cc1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of N-[[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine?
The InChIKey is QMTNRNUKMQSYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN3O/c1-15(2)21-11-17(12-24-27-22-5-4-19(25)13-23(22)28-24)16(3)10-18(21)14-26-20-6-8-29-9-7-20/h4-5,10,13,15,17-18,20-21,26H,6-9,11-12,14H2,1-3H3,(H,27,28).
What are the key properties of N-[[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine?
N-[[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine has a molecular weight of 416.01 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine is sourced from PubChem (CID 78150258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).