methyl 2-[4-[(3-chloro-4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]acetate

C15H21ClN2O3 — CID 84592690

IUPACmethyl 2-[4-[(3-chloro-4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]acetate
SMILESCOC(=O)CN1CCCN(Cc2ccc(O)c(Cl)c2)CC1
InChIInChI=1S/C15H21ClN2O3/c1-21-15(20)11-18-6-2-5-17(7-8-18)10-12-3-4-14(19)13(16)9-12/h3-4,9,19H,2,5-8,10-11H2,1H3
InChIKeyGOZYRCJWFKSWMD-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.73
Rot. Bonds4

About methyl 2-[4-[(3-chloro-4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]acetate

methyl 2-[4-[(3-chloro-4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]acetate (PubChem CID 84592690) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is methyl 2-[4-[(3-chloro-4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(3-chloro-4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]acetate
PubChem CID84592690
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Namemethyl 2-[4-[(3-chloro-4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]acetate
SMILESCOC(=O)CN1CCCN(Cc2ccc(O)c(Cl)c2)CC1
InChIInChI=1S/C15H21ClN2O3/c1-21-15(20)11-18-6-2-5-17(7-8-18)10-12-3-4-14(19)13(16)9-12/h3-4,9,19H,2,5-8,10-11H2,1H3
InChIKeyGOZYRCJWFKSWMD-UHFFFAOYSA-N
XLogP1.73
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-(pyrrolidin-1-ylmethyl)phenol
CID 78960004
methyl 2-[4-(pyrrolidin-1-ylmethyl)phenyl]acetate
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2-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]phenol
CID 113282904
2-chloro-4-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]phenol
CID 80550899
2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol
CID 82979240
(5-chloro-2-hydroxyphenyl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 30953364
2-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
CID 82980522
2-chloro-4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]phenol
CID 82980138
methyl 2-[4-[(2,4-dichlorophenyl)carbamoyl]-1,4-diazepan-1-yl]acetate
CID 78896636
2-chloro-5-(piperidin-1-ylmethyl)phenol
CID 117221593
3-[1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062881
2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061983

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3-chloro-4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(3-chloro-4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]acetate (CID 84592690) is methyl 2-[4-[(3-chloro-4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(3-chloro-4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(3-chloro-4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]acetate is COC(=O)CN1CCCN(Cc2ccc(O)c(Cl)c2)CC1.
What is the InChIKey of methyl 2-[4-[(3-chloro-4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]acetate?
The InChIKey is GOZYRCJWFKSWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-21-15(20)11-18-6-2-5-17(7-8-18)10-12-3-4-14(19)13(16)9-12/h3-4,9,19H,2,5-8,10-11H2,1H3.
What are the key properties of methyl 2-[4-[(3-chloro-4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]acetate?
methyl 2-[4-[(3-chloro-4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]acetate has a molecular weight of 312.80 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3-chloro-4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 84592690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).