[4-[[4-(3-aminophenyl)piperazin-1-yl]methyl]-2-tert-butylcyclohexyl]carbamic acid

C22H36N4O2 — CID 174235485

IUPAC[4-[[4-(3-aminophenyl)piperazin-1-yl]methyl]-2-tert-butylcyclohexyl]carbamic acid
SMILESCC(C)(C)C1CC(CN2CCN(c3cccc(N)c3)CC2)CCC1NC(=O)O
InChIInChI=1S/C22H36N4O2/c1-22(2,3)19-13-16(7-8-20(19)24-21(27)28)15-25-9-11-26(12-10-25)18-6-4-5-17(23)14-18/h4-6,14,16,19-20,24H,7-13,15,23H2,1-3H3,(H,27,28)
InChIKeyRWEBDOYTZQIKLT-UHFFFAOYSA-N
MW388.56 g/mol
LogP3.49
Rot. Bonds4

About [4-[[4-(3-aminophenyl)piperazin-1-yl]methyl]-2-tert-butylcyclohexyl]carbamic acid

[4-[[4-(3-aminophenyl)piperazin-1-yl]methyl]-2-tert-butylcyclohexyl]carbamic acid (PubChem CID 174235485) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is [4-[[4-(3-aminophenyl)piperazin-1-yl]methyl]-2-tert-butylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[4-(3-aminophenyl)piperazin-1-yl]methyl]-2-tert-butylcyclohexyl]carbamic acid
PubChem CID174235485
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name[4-[[4-(3-aminophenyl)piperazin-1-yl]methyl]-2-tert-butylcyclohexyl]carbamic acid
SMILESCC(C)(C)C1CC(CN2CCN(c3cccc(N)c3)CC2)CCC1NC(=O)O
InChIInChI=1S/C22H36N4O2/c1-22(2,3)19-13-16(7-8-20(19)24-21(27)28)15-25-9-11-26(12-10-25)18-6-4-5-17(23)14-18/h4-6,14,16,19-20,24H,7-13,15,23H2,1-3H3,(H,27,28)
InChIKeyRWEBDOYTZQIKLT-UHFFFAOYSA-N
XLogP3.49
TPSA81.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(cyclopentylmethyl)piperazin-1-yl]aniline
CID 61344824
1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid
CID 13035993
(2R)-2-amino-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]propanamide;trihydrochloride
CID 119902669
N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]pyrrolidine-3-carboxamide
CID 119902694
4-(3-aminophenyl)-N-tert-butylpiperazine-1-carboxamide
CID 43461736
3-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]aniline
CID 103134978
1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone
CID 104612490
N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-2-hydroxycyclopentane-1-carboxamide
CID 110014298
5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylaniline
CID 62911812
ethyl 1-(3-aminophenyl)piperidine-4-carboxylate
CID 22060555
(2R)-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]piperidine-2-carboxamide
CID 119902654
N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-4-hydroxypyrrolidine-2-carboxamide;trihydrochloride
CID 119902667

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-aminophenyl)piperazin-1-yl]methyl]-2-tert-butylcyclohexyl]carbamic acid?
The IUPAC name of [4-[[4-(3-aminophenyl)piperazin-1-yl]methyl]-2-tert-butylcyclohexyl]carbamic acid (CID 174235485) is [4-[[4-(3-aminophenyl)piperazin-1-yl]methyl]-2-tert-butylcyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[4-(3-aminophenyl)piperazin-1-yl]methyl]-2-tert-butylcyclohexyl]carbamic acid?
The canonical SMILES for [4-[[4-(3-aminophenyl)piperazin-1-yl]methyl]-2-tert-butylcyclohexyl]carbamic acid is CC(C)(C)C1CC(CN2CCN(c3cccc(N)c3)CC2)CCC1NC(=O)O.
What is the InChIKey of [4-[[4-(3-aminophenyl)piperazin-1-yl]methyl]-2-tert-butylcyclohexyl]carbamic acid?
The InChIKey is RWEBDOYTZQIKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-22(2,3)19-13-16(7-8-20(19)24-21(27)28)15-25-9-11-26(12-10-25)18-6-4-5-17(23)14-18/h4-6,14,16,19-20,24H,7-13,15,23H2,1-3H3,(H,27,28).
What are the key properties of [4-[[4-(3-aminophenyl)piperazin-1-yl]methyl]-2-tert-butylcyclohexyl]carbamic acid?
[4-[[4-(3-aminophenyl)piperazin-1-yl]methyl]-2-tert-butylcyclohexyl]carbamic acid has a molecular weight of 388.56 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-aminophenyl)piperazin-1-yl]methyl]-2-tert-butylcyclohexyl]carbamic acid is sourced from PubChem (CID 174235485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).