methyl N-[1-[4-[[4-[(4-propan-2-yloxyphenyl)methyl]cyclohexylidene]methoxy]phenyl]ethyl]carbamate

C27H35NO4 — CID 123444277

IUPACmethyl N-[1-[4-[[4-[(4-propan-2-yloxyphenyl)methyl]cyclohexylidene]methoxy]phenyl]ethyl]carbamate
SMILESCOC(=O)NC(C)c1ccc(OC=C2CCC(Cc3ccc(OC(C)C)cc3)CC2)cc1
InChIInChI=1S/C27H35NO4/c1-19(2)32-26-13-9-22(10-14-26)17-21-5-7-23(8-6-21)18-31-25-15-11-24(12-16-25)20(3)28-27(29)30-4/h9-16,18-21H,5-8,17H2,1-4H3,(H,28,29)/b23-18-
InChIKeyPGZRJVNWNPATJT-NKFKGCMQSA-N
MW437.58 g/mol
LogP6.59
Rot. Bonds8

About methyl N-[1-[4-[[4-[(4-propan-2-yloxyphenyl)methyl]cyclohexylidene]methoxy]phenyl]ethyl]carbamate

methyl N-[1-[4-[[4-[(4-propan-2-yloxyphenyl)methyl]cyclohexylidene]methoxy]phenyl]ethyl]carbamate (PubChem CID 123444277) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is methyl N-[1-[4-[[4-[(4-propan-2-yloxyphenyl)methyl]cyclohexylidene]methoxy]phenyl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-[[4-[(4-propan-2-yloxyphenyl)methyl]cyclohexylidene]methoxy]phenyl]ethyl]carbamate
PubChem CID123444277
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Namemethyl N-[1-[4-[[4-[(4-propan-2-yloxyphenyl)methyl]cyclohexylidene]methoxy]phenyl]ethyl]carbamate
SMILESCOC(=O)NC(C)c1ccc(OC=C2CCC(Cc3ccc(OC(C)C)cc3)CC2)cc1
InChIInChI=1S/C27H35NO4/c1-19(2)32-26-13-9-22(10-14-26)17-21-5-7-23(8-6-21)18-31-25-15-11-24(12-16-25)20(3)28-27(29)30-4/h9-16,18-21H,5-8,17H2,1-4H3,(H,28,29)/b23-18-
InChIKeyPGZRJVNWNPATJT-NKFKGCMQSA-N
XLogP6.59
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze methyl N-[1-[4-[[4-[(4-propan-2-yloxyphenyl)methyl]cyclohexylidene]methoxy]phenyl]ethyl]carbamate with MolForge

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Related Compounds

2-(4-methoxyphenyl)-N-[1-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 134060669
4-[(4-propan-2-yloxyphenyl)methyl]cyclohexan-1-amine
CID 116926239
2-amino-N-[1-(4-propan-2-yloxyphenyl)ethyl]propanamide
CID 43699540
4-(hydroxymethyl)-N-[1-(4-propan-2-yloxyphenyl)ethyl]piperidine-1-carboxamide
CID 110896098
5-chloro-N-[1-(4-propan-2-yloxyphenyl)ethyl]pentanamide
CID 43696732
methyl 7-[[4-[(1S)-1-acetamidoethyl]phenyl]methyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylate
CID 145042939
3-amino-N-[1-(4-propan-2-yloxyphenyl)ethyl]propanamide;hydrochloride
CID 119285649
(2S)-2-amino-N-[1-(4-propan-2-yloxyphenyl)ethyl]butanamide;hydrochloride
CID 119285670
1-amino-N-[1-(4-propan-2-yloxyphenyl)ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119716690
(2S,3S)-2-amino-3-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]pentanamide
CID 61155475
2-amino-N-[2-oxo-2-[1-(4-propan-2-yloxyphenyl)ethylamino]ethyl]acetamide
CID 60846458
1-(1-hydroxypropan-2-yl)-3-[1-(4-propan-2-yloxyphenyl)ethyl]urea
CID 110895700

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[[4-[(4-propan-2-yloxyphenyl)methyl]cyclohexylidene]methoxy]phenyl]ethyl]carbamate?
The IUPAC name of methyl N-[1-[4-[[4-[(4-propan-2-yloxyphenyl)methyl]cyclohexylidene]methoxy]phenyl]ethyl]carbamate (CID 123444277) is methyl N-[1-[4-[[4-[(4-propan-2-yloxyphenyl)methyl]cyclohexylidene]methoxy]phenyl]ethyl]carbamate.
What is the SMILES notation for methyl N-[1-[4-[[4-[(4-propan-2-yloxyphenyl)methyl]cyclohexylidene]methoxy]phenyl]ethyl]carbamate?
The canonical SMILES for methyl N-[1-[4-[[4-[(4-propan-2-yloxyphenyl)methyl]cyclohexylidene]methoxy]phenyl]ethyl]carbamate is COC(=O)NC(C)c1ccc(OC=C2CCC(Cc3ccc(OC(C)C)cc3)CC2)cc1.
What is the InChIKey of methyl N-[1-[4-[[4-[(4-propan-2-yloxyphenyl)methyl]cyclohexylidene]methoxy]phenyl]ethyl]carbamate?
The InChIKey is PGZRJVNWNPATJT-NKFKGCMQSA-N. The full InChI is InChI=1S/C27H35NO4/c1-19(2)32-26-13-9-22(10-14-26)17-21-5-7-23(8-6-21)18-31-25-15-11-24(12-16-25)20(3)28-27(29)30-4/h9-16,18-21H,5-8,17H2,1-4H3,(H,28,29)/b23-18-.
What are the key properties of methyl N-[1-[4-[[4-[(4-propan-2-yloxyphenyl)methyl]cyclohexylidene]methoxy]phenyl]ethyl]carbamate?
methyl N-[1-[4-[[4-[(4-propan-2-yloxyphenyl)methyl]cyclohexylidene]methoxy]phenyl]ethyl]carbamate has a molecular weight of 437.58 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-[[4-[(4-propan-2-yloxyphenyl)methyl]cyclohexylidene]methoxy]phenyl]ethyl]carbamate is sourced from PubChem (CID 123444277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).