benzyl N-[(2R)-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate

C22H22N4O4 — CID 58011190

IUPACbenzyl N-[(2R)-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate
SMILESC[C@H](Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H22N4O4/c1-16(24-22(27)30-15-18-6-3-2-4-7-18)14-17-9-11-19(12-10-17)25-21-20(26(28)29)8-5-13-23-21/h2-13,16H,14-15H2,1H3,(H,23,25)(H,24,27)/t16-/m1/s1
InChIKeyNGOJTQRCSZMOLC-MRXNPFEDSA-N
MW406.44 g/mol
LogP4.59
Rot. Bonds8

About benzyl N-[(2R)-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate

benzyl N-[(2R)-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate (PubChem CID 58011190) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate
PubChem CID58011190
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Namebenzyl N-[(2R)-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate
SMILESC[C@H](Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H22N4O4/c1-16(24-22(27)30-15-18-6-3-2-4-7-18)14-17-9-11-19(12-10-17)25-21-20(26(28)29)8-5-13-23-21/h2-13,16H,14-15H2,1H3,(H,23,25)(H,24,27)/t16-/m1/s1
InChIKeyNGOJTQRCSZMOLC-MRXNPFEDSA-N
XLogP4.59
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate (CID 58011190) is benzyl N-[(2R)-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate is C[C@H](Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate?
The InChIKey is NGOJTQRCSZMOLC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-16(24-22(27)30-15-18-6-3-2-4-7-18)14-17-9-11-19(12-10-17)25-21-20(26(28)29)8-5-13-23-21/h2-13,16H,14-15H2,1H3,(H,23,25)(H,24,27)/t16-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate?
benzyl N-[(2R)-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate has a molecular weight of 406.44 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 58011190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).