benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-propan-2-ylpiperazine-1-carboxylate

C27H31N5O3 — CID 16662689

IUPACbenzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H31N5O3/c1-19(2)24-17-31(14-15-32(24)27(34)35-18-20-8-4-3-5-9-20)25-13-12-21(16-29-25)26(33)30-23-11-7-6-10-22(23)28/h3-13,16,19,24H,14-15,17-18,28H2,1-2H3,(H,30,33)/t24-/m1/s1
InChIKeyODQLPXAVIACQSB-XMMPIXPASA-N
MW473.58 g/mol
LogP4.40
Rot. Bonds6

About benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-propan-2-ylpiperazine-1-carboxylate

benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-propan-2-ylpiperazine-1-carboxylate (PubChem CID 16662689) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-propan-2-ylpiperazine-1-carboxylate
PubChem CID16662689
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Namebenzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H31N5O3/c1-19(2)24-17-31(14-15-32(24)27(34)35-18-20-8-4-3-5-9-20)25-13-12-21(16-29-25)26(33)30-23-11-7-6-10-22(23)28/h3-13,16,19,24H,14-15,17-18,28H2,1-2H3,(H,30,33)/t24-/m1/s1
InChIKeyODQLPXAVIACQSB-XMMPIXPASA-N
XLogP4.40
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-propan-2-ylpiperazine-1-carboxylate (CID 16662689) is benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-propan-2-ylpiperazine-1-carboxylate is CC(C)[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is ODQLPXAVIACQSB-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31N5O3/c1-19(2)24-17-31(14-15-32(24)27(34)35-18-20-8-4-3-5-9-20)25-13-12-21(16-29-25)26(33)30-23-11-7-6-10-22(23)28/h3-13,16,19,24H,14-15,17-18,28H2,1-2H3,(H,30,33)/t24-/m1/s1.
What are the key properties of benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-propan-2-ylpiperazine-1-carboxylate?
benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 473.58 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 16662689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).