(4-methylpiperazin-1-yl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate

C21H27N5O3 — CID 22668103

IUPAC(4-methylpiperazin-1-yl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
SMILESCN1CCN(COC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIInChI=1S/C21H27N5O3/c1-25-10-12-26(13-11-25)15-29-21(28)23-14-16-6-8-17(9-7-16)20(27)24-19-5-3-2-4-18(19)22/h2-9H,10-15,22H2,1H3,(H,23,28)(H,24,27)
InChIKeyBBJJPSNTVXUJAI-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.95
Rot. Bonds6

About (4-methylpiperazin-1-yl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate

(4-methylpiperazin-1-yl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 22668103) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID22668103
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name(4-methylpiperazin-1-yl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
SMILESCN1CCN(COC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIInChI=1S/C21H27N5O3/c1-25-10-12-26(13-11-25)15-29-21(28)23-14-16-6-8-17(9-7-16)20(27)24-19-5-3-2-4-18(19)22/h2-9H,10-15,22H2,1H3,(H,23,28)(H,24,27)
InChIKeyBBJJPSNTVXUJAI-UHFFFAOYSA-N
XLogP1.95
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-methylpiperazin-1-yl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;pyridine
CID 174424077
N-(2-aminophenyl)-4-[[(2-phenylacetyl)amino]methyl]benzamide
CID 11348920
N-(2-aminophenyl)-4-[[(2-benzamidoacetyl)amino]methyl]benzamide
CID 141261205
phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67397836
(4-imidazol-1-ylphenyl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 11744015
N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide
CID 87078415
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-3,4-dihydronaphthalene-2-carboxamide
CID 90131501
N-(2-aminophenyl)-4-[[(1-benzylpiperidin-4-yl)methylamino]methyl]benzamide
CID 171354291
N-(2-amino-5-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 119420648
2-(3-aminopropoxy)-N-[[4-[[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]methyl]benzamide
CID 57267728
methyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 25032862
N-(2-aminophenyl)-4-(1-propylpiperidin-4-yl)benzamide
CID 163507029

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of (4-methylpiperazin-1-yl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate (CID 22668103) is (4-methylpiperazin-1-yl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for (4-methylpiperazin-1-yl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for (4-methylpiperazin-1-yl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate is CN1CCN(COC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is BBJJPSNTVXUJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-25-10-12-26(13-11-25)15-29-21(28)23-14-16-6-8-17(9-7-16)20(27)24-19-5-3-2-4-18(19)22/h2-9H,10-15,22H2,1H3,(H,23,28)(H,24,27).
What are the key properties of (4-methylpiperazin-1-yl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?
(4-methylpiperazin-1-yl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 397.48 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 22668103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).