phenyl N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamate

C18H22N3O2+ — CID 7084930

IUPACphenyl N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamate
SMILESC[NH+]1CCN(c2ccc(NC(=O)Oc3ccccc3)cc2)CC1
InChIInChI=1S/C18H21N3O2/c1-20-11-13-21(14-12-20)16-9-7-15(8-10-16)19-18(22)23-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,19,22)/p+1
InChIKeyPKYRNWZXBAGHSM-UHFFFAOYSA-O
MW312.39 g/mol
LogP1.63
Rot. Bonds3

About phenyl N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamate

phenyl N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamate (PubChem CID 7084930) has the molecular formula C18H22N3O2+ and a molecular weight of 312.39 g/mol. Its IUPAC name is phenyl N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamate
PubChem CID7084930
Molecular FormulaC18H22N3O2+
Molecular Weight312.39 g/mol
Exact Mass312.17
IUPAC Namephenyl N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamate
SMILESC[NH+]1CCN(c2ccc(NC(=O)Oc3ccccc3)cc2)CC1
InChIInChI=1S/C18H21N3O2/c1-20-11-13-21(14-12-20)16-9-7-15(8-10-16)19-18(22)23-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,19,22)/p+1
InChIKeyPKYRNWZXBAGHSM-UHFFFAOYSA-O
XLogP1.63
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate
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[4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate
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phenyl N-[4-[4-(ethylcarbamoyl)piperidin-1-yl]phenyl]carbamate
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N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylmethoxybenzamide
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phenyl N-[4-[4-(2-ethyl-4,6-dimethylbenzene-3,5-diid-1-yl)piperazin-1-yl]phenyl]carbamate;tris(yttrium)
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5-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-N-phenylpyrazole-1-carboxamide
CID 7032134
CID 157268184
CID 157268184
(4-acetamidophenyl) N-phenylcarbamate
CID 58706000
phenyl N-(4-iodophenyl)carbamate
CID 73442286
3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 6957194
phenyl N-[4-(piperidine-1-carbonyl)phenyl]carbamate
CID 154636920
3,4-dimethyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 6957323

Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamate?
The IUPAC name of phenyl N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamate (CID 7084930) is phenyl N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamate.
What is the SMILES notation for phenyl N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamate?
The canonical SMILES for phenyl N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamate is C[NH+]1CCN(c2ccc(NC(=O)Oc3ccccc3)cc2)CC1.
What is the InChIKey of phenyl N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamate?
The InChIKey is PKYRNWZXBAGHSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O2/c1-20-11-13-21(14-12-20)16-9-7-15(8-10-16)19-18(22)23-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,19,22)/p+1.
What are the key properties of phenyl N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamate?
phenyl N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamate has a molecular weight of 312.39 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamate is sourced from PubChem (CID 7084930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).