1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]-N-[(3-phenylmethoxyphenyl)methyl]methanamine

C26H30N2O3S — CID 71506796

IUPAC1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]-N-[(3-phenylmethoxyphenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2cccc(OCc3ccccc3)c2)CC2CCCCC2)s1
InChIInChI=1S/C26H30N2O3S/c29-28(30)26-15-14-25(32-26)19-27(17-21-8-3-1-4-9-21)18-23-12-7-13-24(16-23)31-20-22-10-5-2-6-11-22/h2,5-7,10-16,21H,1,3-4,8-9,17-20H2
InChIKeyULEZVQQODCQUGB-UHFFFAOYSA-N
MW450.60 g/mol
LogP6.82
Rot. Bonds10

About 1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]-N-[(3-phenylmethoxyphenyl)methyl]methanamine

1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]-N-[(3-phenylmethoxyphenyl)methyl]methanamine (PubChem CID 71506796) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is 1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]-N-[(3-phenylmethoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]-N-[(3-phenylmethoxyphenyl)methyl]methanamine
PubChem CID71506796
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC Name1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]-N-[(3-phenylmethoxyphenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2cccc(OCc3ccccc3)c2)CC2CCCCC2)s1
InChIInChI=1S/C26H30N2O3S/c29-28(30)26-15-14-25(32-26)19-27(17-21-8-3-1-4-9-21)18-23-12-7-13-24(16-23)31-20-22-10-5-2-6-11-22/h2,5-7,10-16,21H,1,3-4,8-9,17-20H2
InChIKeyULEZVQQODCQUGB-UHFFFAOYSA-N
XLogP6.82
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 71506797
N-ethyl-N-[(3-phenylmethoxyphenyl)methyl]ethanamine
CID 4675153
2-[cyclopropylmethyl-[(3-propoxyphenyl)methyl]amino]acetic acid
CID 65054742
N-(furan-2-ylmethyl)-N-[(3-phenylmethoxyphenyl)methyl]cyclohexanecarboxamide
CID 42706156
N,N-dibenzyl-1-[4-(3-phenoxypropyl)cyclohexyl]methanamine
CID 58923763
1-(cyclohexylmethoxy)-3-nitrobenzene
CID 112800827
4-benzyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine
CID 2838714
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
2-[(3-phenylmethoxyphenyl)methyl]cyclohexan-1-amine
CID 82185961
N',N'-dibenzyl-N,N-bis(cyclohexylmethyl)but-2-ene-1,4-diamine
CID 57036974
N'-(cyclohexylmethyl)-N,N-diethyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 70827164
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]-N-[(3-phenylmethoxyphenyl)methyl]methanamine?
The IUPAC name of 1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]-N-[(3-phenylmethoxyphenyl)methyl]methanamine (CID 71506796) is 1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]-N-[(3-phenylmethoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]-N-[(3-phenylmethoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]-N-[(3-phenylmethoxyphenyl)methyl]methanamine is O=[N+]([O-])c1ccc(CN(Cc2cccc(OCc3ccccc3)c2)CC2CCCCC2)s1.
What is the InChIKey of 1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]-N-[(3-phenylmethoxyphenyl)methyl]methanamine?
The InChIKey is ULEZVQQODCQUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S/c29-28(30)26-15-14-25(32-26)19-27(17-21-8-3-1-4-9-21)18-23-12-7-13-24(16-23)31-20-22-10-5-2-6-11-22/h2,5-7,10-16,21H,1,3-4,8-9,17-20H2.
What are the key properties of 1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]-N-[(3-phenylmethoxyphenyl)methyl]methanamine?
1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]-N-[(3-phenylmethoxyphenyl)methyl]methanamine has a molecular weight of 450.60 g/mol, XLogP of 6.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]-N-[(3-phenylmethoxyphenyl)methyl]methanamine is sourced from PubChem (CID 71506796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).