2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethylcarbamic acid;tert-butyl N-[2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethyl]carbamate

C32H38N8O6 — CID 70163661

IUPAC2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethylcarbamic acid;tert-butyl N-[2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(Nc2ncccc2[N+](=O)[O-])cc1.Nc1cccnc1Nc1ccc(CCNC(=O)O)cc1
InChIInChI=1S/C18H22N4O4.C14H16N4O2/c1-18(2,3)26-17(23)20-12-10-13-6-8-14(9-7-13)21-16-15(22(24)25)5-4-11-19-16;15-12-2-1-8-16-13(12)18-11-5-3-10(4-6-11)7-9-17-14(19)20/h4-9,11H,10,12H2,1-3H3,(H,19,21)(H,20,23);1-6,8,17H,7,9,15H2,(H,16,18)(H,19,20)
InChIKeyZHBFKSUFJZWZGZ-UHFFFAOYSA-N
MW630.71 g/mol
LogP6.02
Rot. Bonds11

About 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethylcarbamic acid;tert-butyl N-[2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethyl]carbamate

2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethylcarbamic acid;tert-butyl N-[2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethyl]carbamate (PubChem CID 70163661) has the molecular formula C32H38N8O6 and a molecular weight of 630.71 g/mol. Its IUPAC name is 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethylcarbamic acid;tert-butyl N-[2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Name2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethylcarbamic acid;tert-butyl N-[2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethyl]carbamate
PubChem CID70163661
Molecular FormulaC32H38N8O6
Molecular Weight630.71 g/mol
Exact Mass630.29
IUPAC Name2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethylcarbamic acid;tert-butyl N-[2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(Nc2ncccc2[N+](=O)[O-])cc1.Nc1cccnc1Nc1ccc(CCNC(=O)O)cc1
InChIInChI=1S/C18H22N4O4.C14H16N4O2/c1-18(2,3)26-17(23)20-12-10-13-6-8-14(9-7-13)21-16-15(22(24)25)5-4-11-19-16;15-12-2-1-8-16-13(12)18-11-5-3-10(4-6-11)7-9-17-14(19)20/h4-9,11H,10,12H2,1-3H3,(H,19,21)(H,20,23);1-6,8,17H,7,9,15H2,(H,16,18)(H,19,20)
InChIKeyZHBFKSUFJZWZGZ-UHFFFAOYSA-N
XLogP6.02
TPSA206.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 56.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethylcarbamic acid;tert-butyl N-[2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethyl]carbamate?
The IUPAC name of 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethylcarbamic acid;tert-butyl N-[2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethyl]carbamate (CID 70163661) is 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethylcarbamic acid;tert-butyl N-[2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethyl]carbamate.
What is the SMILES notation for 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethylcarbamic acid;tert-butyl N-[2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethyl]carbamate?
The canonical SMILES for 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethylcarbamic acid;tert-butyl N-[2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(Nc2ncccc2[N+](=O)[O-])cc1.Nc1cccnc1Nc1ccc(CCNC(=O)O)cc1.
What is the InChIKey of 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethylcarbamic acid;tert-butyl N-[2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethyl]carbamate?
The InChIKey is ZHBFKSUFJZWZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4.C14H16N4O2/c1-18(2,3)26-17(23)20-12-10-13-6-8-14(9-7-13)21-16-15(22(24)25)5-4-11-19-16;15-12-2-1-8-16-13(12)18-11-5-3-10(4-6-11)7-9-17-14(19)20/h4-9,11H,10,12H2,1-3H3,(H,19,21)(H,20,23);1-6,8,17H,7,9,15H2,(H,16,18)(H,19,20).
What are the key properties of 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethylcarbamic acid;tert-butyl N-[2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethyl]carbamate?
2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethylcarbamic acid;tert-butyl N-[2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethyl]carbamate has a molecular weight of 630.71 g/mol, XLogP of 6.02, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethylcarbamic acid;tert-butyl N-[2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethyl]carbamate is sourced from PubChem (CID 70163661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).