benzyl (2R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate

C25H27N5O3 — CID 16662634

IUPACbenzyl (2R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H27N5O3/c1-18-16-29(13-14-30(18)25(32)33-17-19-7-3-2-4-8-19)23-12-11-20(15-27-23)24(31)28-22-10-6-5-9-21(22)26/h2-12,15,18H,13-14,16-17,26H2,1H3,(H,28,31)/t18-/m1/s1
InChIKeyUQKHQHYWAJFGDY-GOSISDBHSA-N
MW445.52 g/mol
LogP3.76
Rot. Bonds5

About benzyl (2R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate

benzyl (2R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate (PubChem CID 16662634) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is benzyl (2R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate
PubChem CID16662634
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Namebenzyl (2R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H27N5O3/c1-18-16-29(13-14-30(18)25(32)33-17-19-7-3-2-4-8-19)23-12-11-20(15-27-23)24(31)28-22-10-6-5-9-21(22)26/h2-12,15,18H,13-14,16-17,26H2,1H3,(H,28,31)/t18-/m1/s1
InChIKeyUQKHQHYWAJFGDY-GOSISDBHSA-N
XLogP3.76
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Nevirapin 4-substituted deriv. 4d
CID 464524
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 11620871
methyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate
CID 118180165
Methyl 6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate
CID 1483244
Bilr-516
CID 69401646
Nevirapin 4-substituted deriv. 4e
CID 464525
Nevirapin 2,4-Disubstituted deriv. 11b
CID 464557
Nevirapin 2,4-Disubstituted deriv. 12b
CID 464563
Methyl 2-[4-[[[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411452
Ethyl 2,6-dimethyl-5-[(4-methylpyridin-2-yl)carbamoylamino]pyridine-3-carboxylate
CID 2341879
Allyl 6-(4-phenylpiperazino)nicotinate
CID 3609289
Methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 15988226

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (2R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate (CID 16662634) is benzyl (2R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (2R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is UQKHQHYWAJFGDY-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-18-16-29(13-14-30(18)25(32)33-17-19-7-3-2-4-8-19)23-12-11-20(15-27-23)24(31)28-22-10-6-5-9-21(22)26/h2-12,15,18H,13-14,16-17,26H2,1H3,(H,28,31)/t18-/m1/s1.
What are the key properties of benzyl (2R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
benzyl (2R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 16662634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).