N-[1-[3-methoxy-5-(3-methoxypropoxy)phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxymethyl]cyclopropanamine

C21H35NO4 — CID 118457752

IUPACN-[1-[3-methoxy-5-(3-methoxypropoxy)phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxymethyl]cyclopropanamine
SMILESCOCCCOc1cc(OC)cc(C(C)N(COC(C)(C)C)C2CC2)c1
InChIInChI=1S/C21H35NO4/c1-16(22(18-8-9-18)15-26-21(2,3)4)17-12-19(24-6)14-20(13-17)25-11-7-10-23-5/h12-14,16,18H,7-11,15H2,1-6H3
InChIKeyUXOHTAIMIMTSEK-UHFFFAOYSA-N
MW365.51 g/mol
LogP4.41
Rot. Bonds11

About N-[1-[3-methoxy-5-(3-methoxypropoxy)phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxymethyl]cyclopropanamine

N-[1-[3-methoxy-5-(3-methoxypropoxy)phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxymethyl]cyclopropanamine (PubChem CID 118457752) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is N-[1-[3-methoxy-5-(3-methoxypropoxy)phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxymethyl]cyclopropanamine.

Molecular Properties

Compound NameN-[1-[3-methoxy-5-(3-methoxypropoxy)phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxymethyl]cyclopropanamine
PubChem CID118457752
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC NameN-[1-[3-methoxy-5-(3-methoxypropoxy)phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxymethyl]cyclopropanamine
SMILESCOCCCOc1cc(OC)cc(C(C)N(COC(C)(C)C)C2CC2)c1
InChIInChI=1S/C21H35NO4/c1-16(22(18-8-9-18)15-26-21(2,3)4)17-12-19(24-6)14-20(13-17)25-11-7-10-23-5/h12-14,16,18H,7-11,15H2,1-6H3
InChIKeyUXOHTAIMIMTSEK-UHFFFAOYSA-N
XLogP4.41
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl N-tert-butyl-N-cyclopropylcarbamate
CID 140704596
4-[1-[cyclopropyl(2-methoxyethyl)amino]ethyl]aniline
CID 54948492
2-[cyclopentyl-[1-(3-methoxyphenyl)ethyl]amino]acetic acid
CID 65058402
5-(3,5-dimethoxyphenoxy)pentan-2-amine
CID 55137875
1,3-dimethoxy-5-(2-propan-2-yloxyethoxy)benzene
CID 89483792
1-methoxy-3-(2-methoxyethoxy)-5-methylbenzene
CID 59177626
1,3-dimethoxy-5-(methoxymethoxy)benzene
CID 11194953
2-(3-methoxypropoxy)-2-methylpropane
CID 13445097
ethane;1-methoxy-4-(3-methoxypropoxy)benzene
CID 143283206
1-(3-bromopropoxy)-3,5-dimethoxybenzene
CID 12959383
methyl N-[2-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-5-methoxyphenoxy]ethyl]carbamate
CID 118313716
5-methoxy-2-(3-methoxypropoxy)-1,3-dimethylbenzene
CID 22963239

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-methoxy-5-(3-methoxypropoxy)phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxymethyl]cyclopropanamine?
The IUPAC name of N-[1-[3-methoxy-5-(3-methoxypropoxy)phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxymethyl]cyclopropanamine (CID 118457752) is N-[1-[3-methoxy-5-(3-methoxypropoxy)phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxymethyl]cyclopropanamine.
What is the SMILES notation for N-[1-[3-methoxy-5-(3-methoxypropoxy)phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxymethyl]cyclopropanamine?
The canonical SMILES for N-[1-[3-methoxy-5-(3-methoxypropoxy)phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxymethyl]cyclopropanamine is COCCCOc1cc(OC)cc(C(C)N(COC(C)(C)C)C2CC2)c1.
What is the InChIKey of N-[1-[3-methoxy-5-(3-methoxypropoxy)phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxymethyl]cyclopropanamine?
The InChIKey is UXOHTAIMIMTSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4/c1-16(22(18-8-9-18)15-26-21(2,3)4)17-12-19(24-6)14-20(13-17)25-11-7-10-23-5/h12-14,16,18H,7-11,15H2,1-6H3.
What are the key properties of N-[1-[3-methoxy-5-(3-methoxypropoxy)phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxymethyl]cyclopropanamine?
N-[1-[3-methoxy-5-(3-methoxypropoxy)phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxymethyl]cyclopropanamine has a molecular weight of 365.51 g/mol, XLogP of 4.41, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-methoxy-5-(3-methoxypropoxy)phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxymethyl]cyclopropanamine is sourced from PubChem (CID 118457752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).