ethyl N-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-chloro-3-nitro-4-pyridinyl]carbamate

C24H25ClN4O6 — CID 171429787

IUPACethyl N-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-chloro-3-nitro-4-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(Cl)nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C24H25ClN4O6/c1-4-35-24(30)26-20-13-21(25)27-23(22(20)29(31)32)28(14-16-5-9-18(33-2)10-6-16)15-17-7-11-19(34-3)12-8-17/h5-13H,4,14-15H2,1-3H3,(H,26,27,30)
InChIKeyKLMYMEZUSKZBPW-UHFFFAOYSA-N
MW500.94 g/mol
LogP5.44
Rot. Bonds10

About ethyl N-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-chloro-3-nitro-4-pyridinyl]carbamate

ethyl N-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-chloro-3-nitro-4-pyridinyl]carbamate (PubChem CID 171429787) has the molecular formula C24H25ClN4O6 and a molecular weight of 500.94 g/mol. Its IUPAC name is ethyl N-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-chloro-3-nitro-4-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-chloro-3-nitro-4-pyridinyl]carbamate
PubChem CID171429787
Molecular FormulaC24H25ClN4O6
Molecular Weight500.94 g/mol
Exact Mass500.15
IUPAC Nameethyl N-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-chloro-3-nitro-4-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(Cl)nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C24H25ClN4O6/c1-4-35-24(30)26-20-13-21(25)27-23(22(20)29(31)32)28(14-16-5-9-18(33-2)10-6-16)15-17-7-11-19(34-3)12-8-17/h5-13H,4,14-15H2,1-3H3,(H,26,27,30)
InChIKeyKLMYMEZUSKZBPW-UHFFFAOYSA-N
XLogP5.44
TPSA116.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.94
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[4-amino-2-[ethyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]carbamate
CID 110180031
6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
CID 169171407
2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-N-(oxan-4-ylmethyl)-6-pentylpyridine-2,4-diamine
CID 86642558
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427
2,6-dichloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitropyridin-4-amine
CID 177200425
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
ethyl N-(2,4-dimethoxyphenyl)carbamate
CID 2741048
6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
CID 59548404
N-ethyl-N-[(4-methoxyphenyl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 133384169
propyl N-(5-methoxy-2-nitrophenyl)carbamate
CID 3109726
methyl 3-[bis[(4-methoxyphenyl)methyl]amino]-5,6,7,8-tetrahydroquinoxaline-2-carboxylate
CID 176803994
N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 51168198

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-chloro-3-nitro-4-pyridinyl]carbamate?
The IUPAC name of ethyl N-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-chloro-3-nitro-4-pyridinyl]carbamate (CID 171429787) is ethyl N-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-chloro-3-nitro-4-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-chloro-3-nitro-4-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-chloro-3-nitro-4-pyridinyl]carbamate is CCOC(=O)Nc1cc(Cl)nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c1[N+](=O)[O-].
What is the InChIKey of ethyl N-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-chloro-3-nitro-4-pyridinyl]carbamate?
The InChIKey is KLMYMEZUSKZBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O6/c1-4-35-24(30)26-20-13-21(25)27-23(22(20)29(31)32)28(14-16-5-9-18(33-2)10-6-16)15-17-7-11-19(34-3)12-8-17/h5-13H,4,14-15H2,1-3H3,(H,26,27,30).
What are the key properties of ethyl N-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-chloro-3-nitro-4-pyridinyl]carbamate?
ethyl N-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-chloro-3-nitro-4-pyridinyl]carbamate has a molecular weight of 500.94 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-chloro-3-nitro-4-pyridinyl]carbamate is sourced from PubChem (CID 171429787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).