2-[4-[[4-(4-benzylpiperazin-1-yl)anilino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide

C31H40N4O3 — CID 19644592

IUPAC2-[4-[[4-(4-benzylpiperazin-1-yl)anilino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C31H40N4O3/c1-31(2,3)33-30(36)23-38-28-15-10-25(20-29(28)37-4)21-32-26-11-13-27(14-12-26)35-18-16-34(17-19-35)22-24-8-6-5-7-9-24/h5-15,20,32H,16-19,21-23H2,1-4H3,(H,33,36)
InChIKeyBYSIGLGTXZIVDY-UHFFFAOYSA-N
MW516.69 g/mol
LogP4.92
Rot. Bonds10

About 2-[4-[[4-(4-benzylpiperazin-1-yl)anilino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide

2-[4-[[4-(4-benzylpiperazin-1-yl)anilino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide (PubChem CID 19644592) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is 2-[4-[[4-(4-benzylpiperazin-1-yl)anilino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[4-[[4-(4-benzylpiperazin-1-yl)anilino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
PubChem CID19644592
Molecular FormulaC31H40N4O3
Molecular Weight516.69 g/mol
Exact Mass516.31
IUPAC Name2-[4-[[4-(4-benzylpiperazin-1-yl)anilino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C31H40N4O3/c1-31(2,3)33-30(36)23-38-28-15-10-25(20-29(28)37-4)21-32-26-11-13-27(14-12-26)35-18-16-34(17-19-35)22-24-8-6-5-7-9-24/h5-15,20,32H,16-19,21-23H2,1-4H3,(H,33,36)
InChIKeyBYSIGLGTXZIVDY-UHFFFAOYSA-N
XLogP4.92
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[4-[(4-hydroxyanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525569
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17058539
N-tert-butyl-2-[4-[(3-chloro-4-methylanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525764
ethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate
CID 66525561
N-tert-butyl-2-[2-methoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide
CID 40761551
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058704
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 3810040
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 42313354
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 42315476
N-(3,4-dimethoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1363715
N-tert-butyl-2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 17155997
4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane
CID 145113346

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-benzylpiperazin-1-yl)anilino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[4-[[4-(4-benzylpiperazin-1-yl)anilino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide (CID 19644592) is 2-[4-[[4-(4-benzylpiperazin-1-yl)anilino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[4-[[4-(4-benzylpiperazin-1-yl)anilino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[4-[[4-(4-benzylpiperazin-1-yl)anilino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide is COc1cc(CNc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)ccc1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[4-[[4-(4-benzylpiperazin-1-yl)anilino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
The InChIKey is BYSIGLGTXZIVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-31(2,3)33-30(36)23-38-28-15-10-25(20-29(28)37-4)21-32-26-11-13-27(14-12-26)35-18-16-34(17-19-35)22-24-8-6-5-7-9-24/h5-15,20,32H,16-19,21-23H2,1-4H3,(H,33,36).
What are the key properties of 2-[4-[[4-(4-benzylpiperazin-1-yl)anilino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
2-[4-[[4-(4-benzylpiperazin-1-yl)anilino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide has a molecular weight of 516.69 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-benzylpiperazin-1-yl)anilino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 19644592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).