4-[2-(aminomethyl)prop-2-enoxy]-N-[2-chloro-4-(methoxymethyl)phenyl]-2-methylbenzamide

C20H23ClN2O3 — CID 146477342

IUPAC4-[2-(aminomethyl)prop-2-enoxy]-N-[2-chloro-4-(methoxymethyl)phenyl]-2-methylbenzamide
SMILESC=C(CN)COc1ccc(C(=O)Nc2ccc(COC)cc2Cl)c(C)c1
InChIInChI=1S/C20H23ClN2O3/c1-13(10-22)11-26-16-5-6-17(14(2)8-16)20(24)23-19-7-4-15(12-25-3)9-18(19)21/h4-9H,1,10-12,22H2,2-3H3,(H,23,24)
InChIKeyIGTQSNVKRQUIOI-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.94
Rot. Bonds8

About 4-[2-(aminomethyl)prop-2-enoxy]-N-[2-chloro-4-(methoxymethyl)phenyl]-2-methylbenzamide

4-[2-(aminomethyl)prop-2-enoxy]-N-[2-chloro-4-(methoxymethyl)phenyl]-2-methylbenzamide (PubChem CID 146477342) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is 4-[2-(aminomethyl)prop-2-enoxy]-N-[2-chloro-4-(methoxymethyl)phenyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[2-(aminomethyl)prop-2-enoxy]-N-[2-chloro-4-(methoxymethyl)phenyl]-2-methylbenzamide
PubChem CID146477342
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name4-[2-(aminomethyl)prop-2-enoxy]-N-[2-chloro-4-(methoxymethyl)phenyl]-2-methylbenzamide
SMILESC=C(CN)COc1ccc(C(=O)Nc2ccc(COC)cc2Cl)c(C)c1
InChIInChI=1S/C20H23ClN2O3/c1-13(10-22)11-26-16-5-6-17(14(2)8-16)20(24)23-19-7-4-15(12-25-3)9-18(19)21/h4-9H,1,10-12,22H2,2-3H3,(H,23,24)
InChIKeyIGTQSNVKRQUIOI-UHFFFAOYSA-N
XLogP3.94
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(aminomethyl)prop-2-enoxy]-N-[2-chloro-4-(methoxymethyl)phenyl]-3,5-difluorobenzamide
CID 146477431
N-(2-chloro-4-methylphenyl)-2,4-dimethylbenzamide
CID 2557643
2-[(4-bromo-3-methylphenoxy)methyl]prop-2-en-1-amine
CID 103067433
2-[3-chloro-4-[[5-[(3-fluorophenyl)methoxy]-2-methylbenzoyl]amino]phenyl]acetic acid
CID 24958318
5-amino-N-[4-(2-methoxyethoxy)-2-methylphenyl]-2-methylbenzamide;hydrochloride
CID 120622397
2-[3-chloro-4-[[2-chloro-5-[(4-chlorophenyl)methoxy]benzoyl]amino]phenyl]acetic acid
CID 24957937
methyl 2-[4-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylphenoxy]acetate
CID 55916102
(4-amino-2-chlorophenyl)-[4-(2-methoxyethoxy)-2-methylphenyl]methanone
CID 67314649
N-(2-chloro-4-iodophenyl)-2,4-dimethylbenzamide
CID 1287536
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
methyl N-[4-[(5,6-dichloro-3-pyridinyl)methoxy]-2-methylphenyl]carbamate
CID 139811113
methyl 2-[4-[[4-(benzenesulfonylmethyl)benzoyl]amino]-3-methylphenoxy]acetate
CID 55916883

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)prop-2-enoxy]-N-[2-chloro-4-(methoxymethyl)phenyl]-2-methylbenzamide?
The IUPAC name of 4-[2-(aminomethyl)prop-2-enoxy]-N-[2-chloro-4-(methoxymethyl)phenyl]-2-methylbenzamide (CID 146477342) is 4-[2-(aminomethyl)prop-2-enoxy]-N-[2-chloro-4-(methoxymethyl)phenyl]-2-methylbenzamide.
What is the SMILES notation for 4-[2-(aminomethyl)prop-2-enoxy]-N-[2-chloro-4-(methoxymethyl)phenyl]-2-methylbenzamide?
The canonical SMILES for 4-[2-(aminomethyl)prop-2-enoxy]-N-[2-chloro-4-(methoxymethyl)phenyl]-2-methylbenzamide is C=C(CN)COc1ccc(C(=O)Nc2ccc(COC)cc2Cl)c(C)c1.
What is the InChIKey of 4-[2-(aminomethyl)prop-2-enoxy]-N-[2-chloro-4-(methoxymethyl)phenyl]-2-methylbenzamide?
The InChIKey is IGTQSNVKRQUIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-13(10-22)11-26-16-5-6-17(14(2)8-16)20(24)23-19-7-4-15(12-25-3)9-18(19)21/h4-9H,1,10-12,22H2,2-3H3,(H,23,24).
What are the key properties of 4-[2-(aminomethyl)prop-2-enoxy]-N-[2-chloro-4-(methoxymethyl)phenyl]-2-methylbenzamide?
4-[2-(aminomethyl)prop-2-enoxy]-N-[2-chloro-4-(methoxymethyl)phenyl]-2-methylbenzamide has a molecular weight of 374.87 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)prop-2-enoxy]-N-[2-chloro-4-(methoxymethyl)phenyl]-2-methylbenzamide is sourced from PubChem (CID 146477342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).