ethyl [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] carbonate

C22H27N3O4 — CID 108765957

IUPACethyl [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C22H27N3O4/c1-3-28-22(27)29-20-10-6-18(7-11-20)21(26)23-19-8-4-17(5-9-19)16-25-14-12-24(2)13-15-25/h4-11H,3,12-16H2,1-2H3,(H,23,26)
InChIKeyAPCHJMLOQVBGKQ-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.22
Rot. Bonds6

About ethyl [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] carbonate

ethyl [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] carbonate (PubChem CID 108765957) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] carbonate
PubChem CID108765957
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nameethyl [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C22H27N3O4/c1-3-28-22(27)29-20-10-6-18(7-11-20)21(26)23-19-8-4-17(5-9-19)16-25-14-12-24(2)13-15-25/h4-11H,3,12-16H2,1-2H3,(H,23,26)
InChIKeyAPCHJMLOQVBGKQ-UHFFFAOYSA-N
XLogP3.22
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108743623
N-(4-aminophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 84614037
ethyl [4-[[4-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930551
[4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931116
4-(dimethylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 108743672
[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108765955
ethyl 4-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzoate
CID 92678317
4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524261
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 53277962
4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 53278710
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-methoxybenzamide
CID 2811596
N-(3-formyl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 87562064

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] carbonate (CID 108765957) is ethyl [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1.
What is the InChIKey of ethyl [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] carbonate?
The InChIKey is APCHJMLOQVBGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-3-28-22(27)29-20-10-6-18(7-11-20)21(26)23-19-8-4-17(5-9-19)16-25-14-12-24(2)13-15-25/h4-11H,3,12-16H2,1-2H3,(H,23,26).
What are the key properties of ethyl [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] carbonate?
ethyl [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] carbonate has a molecular weight of 397.48 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108765957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).