N-[2-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-6-methoxy-3H-inden-1-yl]ethyl]acetamide

C21H28ClN3O3 — CID 154724431

IUPACN-[2-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-6-methoxy-3H-inden-1-yl]ethyl]acetamide
SMILESCOc1cc(CN2CCN(C(=O)CCl)CC2)c2c(c1)C(CCNC(C)=O)=CC2
InChIInChI=1S/C21H28ClN3O3/c1-15(26)23-6-5-16-3-4-19-17(11-18(28-2)12-20(16)19)14-24-7-9-25(10-8-24)21(27)13-22/h3,11-12H,4-10,13-14H2,1-2H3,(H,23,26)
InChIKeyNJXAVCBJCXPACB-UHFFFAOYSA-N
MW405.93 g/mol
LogP2.04
Rot. Bonds7

About N-[2-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-6-methoxy-3H-inden-1-yl]ethyl]acetamide

N-[2-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-6-methoxy-3H-inden-1-yl]ethyl]acetamide (PubChem CID 154724431) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is N-[2-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-6-methoxy-3H-inden-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-6-methoxy-3H-inden-1-yl]ethyl]acetamide
PubChem CID154724431
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC NameN-[2-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-6-methoxy-3H-inden-1-yl]ethyl]acetamide
SMILESCOc1cc(CN2CCN(C(=O)CCl)CC2)c2c(c1)C(CCNC(C)=O)=CC2
InChIInChI=1S/C21H28ClN3O3/c1-15(26)23-6-5-16-3-4-19-17(11-18(28-2)12-20(16)19)14-24-7-9-25(10-8-24)21(27)13-22/h3,11-12H,4-10,13-14H2,1-2H3,(H,23,26)
InChIKeyNJXAVCBJCXPACB-UHFFFAOYSA-N
XLogP2.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 4962199
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CID 10759766
N-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 55347503
N-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]acetamide
CID 24620152
N-[[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 103917998
N-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
CID 46483004
2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 52916311
4-benzyl-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 108900940
(3,5-dimethoxyphenyl)-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]methanone
CID 110399171
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 997989
2-chloro-1-[4-[[3-chloro-5-(methoxymethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 154856876
3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 37350811

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-6-methoxy-3H-inden-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-6-methoxy-3H-inden-1-yl]ethyl]acetamide (CID 154724431) is N-[2-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-6-methoxy-3H-inden-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-6-methoxy-3H-inden-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-6-methoxy-3H-inden-1-yl]ethyl]acetamide is COc1cc(CN2CCN(C(=O)CCl)CC2)c2c(c1)C(CCNC(C)=O)=CC2.
What is the InChIKey of N-[2-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-6-methoxy-3H-inden-1-yl]ethyl]acetamide?
The InChIKey is NJXAVCBJCXPACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-15(26)23-6-5-16-3-4-19-17(11-18(28-2)12-20(16)19)14-24-7-9-25(10-8-24)21(27)13-22/h3,11-12H,4-10,13-14H2,1-2H3,(H,23,26).
What are the key properties of N-[2-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-6-methoxy-3H-inden-1-yl]ethyl]acetamide?
N-[2-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-6-methoxy-3H-inden-1-yl]ethyl]acetamide has a molecular weight of 405.93 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-6-methoxy-3H-inden-1-yl]ethyl]acetamide is sourced from PubChem (CID 154724431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).