N-benzyl-3-[(E)-but-2-enoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-3,4-dihydrochromen-6-amine

C30H41NO3 — CID 20804763

IUPACN-benzyl-3-[(E)-but-2-enoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-3,4-dihydrochromen-6-amine
SMILESC/C=C/COC1C(OCCC2CCCCC2)c2cc(NCc3ccccc3)ccc2OC1(C)C
InChIInChI=1S/C30H41NO3/c1-4-5-19-33-29-28(32-20-18-23-12-8-6-9-13-23)26-21-25(16-17-27(26)34-30(29,2)3)31-22-24-14-10-7-11-15-24/h4-5,7,10-11,14-17,21,23,28-29,31H,6,8-9,12-13,18-20,22H2,1-3H3/b5-4+
InChIKeyKQBGGMDHFQJKLP-SNAWJCMRSA-N
MW463.66 g/mol
LogP7.46
Rot. Bonds10

About N-benzyl-3-[(E)-but-2-enoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-3,4-dihydrochromen-6-amine

N-benzyl-3-[(E)-but-2-enoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-3,4-dihydrochromen-6-amine (PubChem CID 20804763) has the molecular formula C30H41NO3 and a molecular weight of 463.66 g/mol. Its IUPAC name is N-benzyl-3-[(E)-but-2-enoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-3,4-dihydrochromen-6-amine.

Molecular Properties

Compound NameN-benzyl-3-[(E)-but-2-enoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-3,4-dihydrochromen-6-amine
PubChem CID20804763
Molecular FormulaC30H41NO3
Molecular Weight463.66 g/mol
Exact Mass463.31
IUPAC NameN-benzyl-3-[(E)-but-2-enoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-3,4-dihydrochromen-6-amine
SMILESC/C=C/COC1C(OCCC2CCCCC2)c2cc(NCc3ccccc3)ccc2OC1(C)C
InChIInChI=1S/C30H41NO3/c1-4-5-19-33-29-28(32-20-18-23-12-8-6-9-13-23)26-21-25(16-17-27(26)34-30(29,2)3)31-22-24-14-10-7-11-15-24/h4-5,7,10-11,14-17,21,23,28-29,31H,6,8-9,12-13,18-20,22H2,1-3H3/b5-4+
InChIKeyKQBGGMDHFQJKLP-SNAWJCMRSA-N
XLogP7.46
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.66
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-benzyl-3-[(E)-but-2-enoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-3,4-dihydrochromen-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-but-2-enoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20803778
4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
CID 20803617
3-[(E)-but-2-enoxy]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20803733
3-[(3-chlorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20803476
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20803424
3-[(E)-but-2-enoxy]-4-butoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20803748
3-[(E)-but-2-enoxy]-4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20803746
4-(2-cyclohexylethoxy)-N-ethyl-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine
CID 20803899
N-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804768
[4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate
CID 20803814
[4-(2-cyclohexylethoxy)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
CID 20803854
[6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804530

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(E)-but-2-enoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-3,4-dihydrochromen-6-amine?
The IUPAC name of N-benzyl-3-[(E)-but-2-enoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-3,4-dihydrochromen-6-amine (CID 20804763) is N-benzyl-3-[(E)-but-2-enoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-3,4-dihydrochromen-6-amine.
What is the SMILES notation for N-benzyl-3-[(E)-but-2-enoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-3,4-dihydrochromen-6-amine?
The canonical SMILES for N-benzyl-3-[(E)-but-2-enoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-3,4-dihydrochromen-6-amine is C/C=C/COC1C(OCCC2CCCCC2)c2cc(NCc3ccccc3)ccc2OC1(C)C.
What is the InChIKey of N-benzyl-3-[(E)-but-2-enoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-3,4-dihydrochromen-6-amine?
The InChIKey is KQBGGMDHFQJKLP-SNAWJCMRSA-N. The full InChI is InChI=1S/C30H41NO3/c1-4-5-19-33-29-28(32-20-18-23-12-8-6-9-13-23)26-21-25(16-17-27(26)34-30(29,2)3)31-22-24-14-10-7-11-15-24/h4-5,7,10-11,14-17,21,23,28-29,31H,6,8-9,12-13,18-20,22H2,1-3H3/b5-4+.
What are the key properties of N-benzyl-3-[(E)-but-2-enoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-3,4-dihydrochromen-6-amine?
N-benzyl-3-[(E)-but-2-enoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-3,4-dihydrochromen-6-amine has a molecular weight of 463.66 g/mol, XLogP of 7.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(E)-but-2-enoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20804763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).