N-[4-(tert-butylamino)phenyl]-2-piperazin-1-ylacetamide;N-[4-(tert-butylamino)phenyl]-2-piperidin-1-ylacetamide;methane

C35H61N7O2 — CID 158031783

IUPACN-[4-(tert-butylamino)phenyl]-2-piperazin-1-ylacetamide;N-[4-(tert-butylamino)phenyl]-2-piperidin-1-ylacetamide;methane
SMILESC.C.CC(C)(C)Nc1ccc(NC(=O)CN2CCCCC2)cc1.CC(C)(C)Nc1ccc(NC(=O)CN2CCNCC2)cc1
InChIInChI=1S/C17H27N3O.C16H26N4O.2CH4/c1-17(2,3)19-15-9-7-14(8-10-15)18-16(21)13-20-11-5-4-6-12-20;1-16(2,3)19-14-6-4-13(5-7-14)18-15(21)12-20-10-8-17-9-11-20;;/h7-10,19H,4-6,11-13H2,1-3H3,(H,18,21);4-7,17,19H,8-12H2,1-3H3,(H,18,21);2*1H4
InChIKeyFHGMZYRZFCBFEI-UHFFFAOYSA-N
MW611.92 g/mol
LogP6.33
Rot. Bonds8

About N-[4-(tert-butylamino)phenyl]-2-piperazin-1-ylacetamide;N-[4-(tert-butylamino)phenyl]-2-piperidin-1-ylacetamide;methane

N-[4-(tert-butylamino)phenyl]-2-piperazin-1-ylacetamide;N-[4-(tert-butylamino)phenyl]-2-piperidin-1-ylacetamide;methane (PubChem CID 158031783) has the molecular formula C35H61N7O2 and a molecular weight of 611.92 g/mol. Its IUPAC name is N-[4-(tert-butylamino)phenyl]-2-piperazin-1-ylacetamide;N-[4-(tert-butylamino)phenyl]-2-piperidin-1-ylacetamide;methane.

Molecular Properties

Compound NameN-[4-(tert-butylamino)phenyl]-2-piperazin-1-ylacetamide;N-[4-(tert-butylamino)phenyl]-2-piperidin-1-ylacetamide;methane
PubChem CID158031783
Molecular FormulaC35H61N7O2
Molecular Weight611.92 g/mol
Exact Mass611.49
IUPAC NameN-[4-(tert-butylamino)phenyl]-2-piperazin-1-ylacetamide;N-[4-(tert-butylamino)phenyl]-2-piperidin-1-ylacetamide;methane
SMILESC.C.CC(C)(C)Nc1ccc(NC(=O)CN2CCCCC2)cc1.CC(C)(C)Nc1ccc(NC(=O)CN2CCNCC2)cc1
InChIInChI=1S/C17H27N3O.C16H26N4O.2CH4/c1-17(2,3)19-15-9-7-14(8-10-15)18-16(21)13-20-11-5-4-6-12-20;1-16(2,3)19-14-6-4-13(5-7-14)18-15(21)12-20-10-8-17-9-11-20;;/h7-10,19H,4-6,11-13H2,1-3H3,(H,18,21);4-7,17,19H,8-12H2,1-3H3,(H,18,21);2*1H4
InChIKeyFHGMZYRZFCBFEI-UHFFFAOYSA-N
XLogP6.33
TPSA100.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.92
LogP ≤ 56.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
CID 62838877
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]propanamide
CID 54814408
N-(4-hydroxyphenyl)-2-piperazin-1-ylacetamide
CID 60850914
2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide
CID 54773502
N-[4-(carbamoylamino)phenyl]-2-(1,4-diazepan-1-yl)acetamide
CID 62838478
N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 18070461
2,2-dimethyl-N-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]propanamide
CID 858395
2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide;hydrochloride
CID 119906632
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide
CID 119906440
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide;hydrochloride
CID 119906439
(2S)-2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-3,3-dimethylbutanamide
CID 119871145
3-methyl-N-[4-[(2-piperidin-1-ylacetyl)amino]phenyl]butanamide
CID 54815187

Frequently Asked Questions

What is the IUPAC name of N-[4-(tert-butylamino)phenyl]-2-piperazin-1-ylacetamide;N-[4-(tert-butylamino)phenyl]-2-piperidin-1-ylacetamide;methane?
The IUPAC name of N-[4-(tert-butylamino)phenyl]-2-piperazin-1-ylacetamide;N-[4-(tert-butylamino)phenyl]-2-piperidin-1-ylacetamide;methane (CID 158031783) is N-[4-(tert-butylamino)phenyl]-2-piperazin-1-ylacetamide;N-[4-(tert-butylamino)phenyl]-2-piperidin-1-ylacetamide;methane.
What is the SMILES notation for N-[4-(tert-butylamino)phenyl]-2-piperazin-1-ylacetamide;N-[4-(tert-butylamino)phenyl]-2-piperidin-1-ylacetamide;methane?
The canonical SMILES for N-[4-(tert-butylamino)phenyl]-2-piperazin-1-ylacetamide;N-[4-(tert-butylamino)phenyl]-2-piperidin-1-ylacetamide;methane is C.C.CC(C)(C)Nc1ccc(NC(=O)CN2CCCCC2)cc1.CC(C)(C)Nc1ccc(NC(=O)CN2CCNCC2)cc1.
What is the InChIKey of N-[4-(tert-butylamino)phenyl]-2-piperazin-1-ylacetamide;N-[4-(tert-butylamino)phenyl]-2-piperidin-1-ylacetamide;methane?
The InChIKey is FHGMZYRZFCBFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.C16H26N4O.2CH4/c1-17(2,3)19-15-9-7-14(8-10-15)18-16(21)13-20-11-5-4-6-12-20;1-16(2,3)19-14-6-4-13(5-7-14)18-15(21)12-20-10-8-17-9-11-20;;/h7-10,19H,4-6,11-13H2,1-3H3,(H,18,21);4-7,17,19H,8-12H2,1-3H3,(H,18,21);2*1H4.
What are the key properties of N-[4-(tert-butylamino)phenyl]-2-piperazin-1-ylacetamide;N-[4-(tert-butylamino)phenyl]-2-piperidin-1-ylacetamide;methane?
N-[4-(tert-butylamino)phenyl]-2-piperazin-1-ylacetamide;N-[4-(tert-butylamino)phenyl]-2-piperidin-1-ylacetamide;methane has a molecular weight of 611.92 g/mol, XLogP of 6.33, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(tert-butylamino)phenyl]-2-piperazin-1-ylacetamide;N-[4-(tert-butylamino)phenyl]-2-piperidin-1-ylacetamide;methane is sourced from PubChem (CID 158031783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).