(4-methoxyphenyl)methyl N-[2-(chloromethyl)-3,5-dimethyl-1-adamantyl]carbamate

C22H30ClNO3 — CID 170722071

IUPAC(4-methoxyphenyl)methyl N-[2-(chloromethyl)-3,5-dimethyl-1-adamantyl]carbamate
SMILESCOc1ccc(COC(=O)NC23CC4CC(C)(CC(C)(C4)C2CCl)C3)cc1
InChIInChI=1S/C22H30ClNO3/c1-20-8-16-9-21(2,13-20)18(11-23)22(10-16,14-20)24-19(25)27-12-15-4-6-17(26-3)7-5-15/h4-7,16,18H,8-14H2,1-3H3,(H,24,25)
InChIKeyGVYQAVCXEYLDCF-UHFFFAOYSA-N
MW391.94 g/mol
LogP5.14
Rot. Bonds5

About (4-methoxyphenyl)methyl N-[2-(chloromethyl)-3,5-dimethyl-1-adamantyl]carbamate

(4-methoxyphenyl)methyl N-[2-(chloromethyl)-3,5-dimethyl-1-adamantyl]carbamate (PubChem CID 170722071) has the molecular formula C22H30ClNO3 and a molecular weight of 391.94 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl N-[2-(chloromethyl)-3,5-dimethyl-1-adamantyl]carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl N-[2-(chloromethyl)-3,5-dimethyl-1-adamantyl]carbamate
PubChem CID170722071
Molecular FormulaC22H30ClNO3
Molecular Weight391.94 g/mol
Exact Mass391.19
IUPAC Name(4-methoxyphenyl)methyl N-[2-(chloromethyl)-3,5-dimethyl-1-adamantyl]carbamate
SMILESCOc1ccc(COC(=O)NC23CC4CC(C)(CC(C)(C4)C2CCl)C3)cc1
InChIInChI=1S/C22H30ClNO3/c1-20-8-16-9-21(2,13-20)18(11-23)22(10-16,14-20)24-19(25)27-12-15-4-6-17(26-3)7-5-15/h4-7,16,18H,8-14H2,1-3H3,(H,24,25)
InChIKeyGVYQAVCXEYLDCF-UHFFFAOYSA-N
XLogP5.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.94
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;(4-methoxyphenyl)methyl N-(1-ethylcyclopropyl)carbamate
CID 144672490
(4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate
CID 2876720
(4-methoxyphenyl)methyl silylformate
CID 123289214
N-[2-[(4-methoxybenzoyl)amino]ethyl]-3,5-dimethyladamantane-1-carboxamide
CID 112846085
(4-methoxyphenyl)methyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 123770403
(4-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate
CID 114929193
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
(4-methoxyphenyl)methoxymethanethioic S-acid
CID 139442271
benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate
CID 101010410
benzyl N-(3-azabicyclo[4.1.0]heptan-6-yl)carbamate
CID 117045632
benzyl N-(3-azabicyclo[4.1.0]heptan-6-yl)carbamate;hydrochloride
CID 134819032
(4-methoxyphenyl)methyl N-[(3-chlorobenzoyl)amino]carbamate
CID 870443

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl N-[2-(chloromethyl)-3,5-dimethyl-1-adamantyl]carbamate?
The IUPAC name of (4-methoxyphenyl)methyl N-[2-(chloromethyl)-3,5-dimethyl-1-adamantyl]carbamate (CID 170722071) is (4-methoxyphenyl)methyl N-[2-(chloromethyl)-3,5-dimethyl-1-adamantyl]carbamate.
What is the SMILES notation for (4-methoxyphenyl)methyl N-[2-(chloromethyl)-3,5-dimethyl-1-adamantyl]carbamate?
The canonical SMILES for (4-methoxyphenyl)methyl N-[2-(chloromethyl)-3,5-dimethyl-1-adamantyl]carbamate is COc1ccc(COC(=O)NC23CC4CC(C)(CC(C)(C4)C2CCl)C3)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl N-[2-(chloromethyl)-3,5-dimethyl-1-adamantyl]carbamate?
The InChIKey is GVYQAVCXEYLDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO3/c1-20-8-16-9-21(2,13-20)18(11-23)22(10-16,14-20)24-19(25)27-12-15-4-6-17(26-3)7-5-15/h4-7,16,18H,8-14H2,1-3H3,(H,24,25).
What are the key properties of (4-methoxyphenyl)methyl N-[2-(chloromethyl)-3,5-dimethyl-1-adamantyl]carbamate?
(4-methoxyphenyl)methyl N-[2-(chloromethyl)-3,5-dimethyl-1-adamantyl]carbamate has a molecular weight of 391.94 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl N-[2-(chloromethyl)-3,5-dimethyl-1-adamantyl]carbamate is sourced from PubChem (CID 170722071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).