2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-N-(oxan-4-ylmethyl)-6-pentylpyridine-2,4-diamine

C32H42N4O5 — CID 86642558

IUPAC2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-N-(oxan-4-ylmethyl)-6-pentylpyridine-2,4-diamine
SMILESCCCCCc1cc(NCC2CCOCC2)c([N+](=O)[O-])c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1
InChIInChI=1S/C32H42N4O5/c1-4-5-6-7-27-20-30(33-21-24-16-18-41-19-17-24)31(36(37)38)32(34-27)35(22-25-8-12-28(39-2)13-9-25)23-26-10-14-29(40-3)15-11-26/h8-15,20,24H,4-7,16-19,21-23H2,1-3H3,(H,33,34)
InChIKeyQTFORRUGWVDFHP-UHFFFAOYSA-N
MW562.71 g/mol
LogP6.78
Rot. Bonds15

About 2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-N-(oxan-4-ylmethyl)-6-pentylpyridine-2,4-diamine

2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-N-(oxan-4-ylmethyl)-6-pentylpyridine-2,4-diamine (PubChem CID 86642558) has the molecular formula C32H42N4O5 and a molecular weight of 562.71 g/mol. Its IUPAC name is 2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-N-(oxan-4-ylmethyl)-6-pentylpyridine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-N-(oxan-4-ylmethyl)-6-pentylpyridine-2,4-diamine
PubChem CID86642558
Molecular FormulaC32H42N4O5
Molecular Weight562.71 g/mol
Exact Mass562.32
IUPAC Name2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-N-(oxan-4-ylmethyl)-6-pentylpyridine-2,4-diamine
SMILESCCCCCc1cc(NCC2CCOCC2)c([N+](=O)[O-])c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1
InChIInChI=1S/C32H42N4O5/c1-4-5-6-7-27-20-30(33-21-24-16-18-41-19-17-24)31(36(37)38)32(34-27)35(22-25-8-12-28(39-2)13-9-25)23-26-10-14-29(40-3)15-11-26/h8-15,20,24H,4-7,16-19,21-23H2,1-3H3,(H,33,34)
InChIKeyQTFORRUGWVDFHP-UHFFFAOYSA-N
XLogP6.78
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-chloro-3-nitro-4-pyridinyl]carbamate
CID 171429787
5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline
CID 79033445
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317
5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386853
6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
CID 169171407
N-ethyl-N-[(4-methoxyphenyl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 133384169
6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478456
N-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 138347503
N-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 138347461
4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491711
2-chloro-3-nitro-6-pentyl-N-(pyridin-3-ylmethyl)pyridin-4-amine
CID 86100856
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-N-(oxan-4-ylmethyl)-6-pentylpyridine-2,4-diamine?
The IUPAC name of 2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-N-(oxan-4-ylmethyl)-6-pentylpyridine-2,4-diamine (CID 86642558) is 2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-N-(oxan-4-ylmethyl)-6-pentylpyridine-2,4-diamine.
What is the SMILES notation for 2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-N-(oxan-4-ylmethyl)-6-pentylpyridine-2,4-diamine?
The canonical SMILES for 2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-N-(oxan-4-ylmethyl)-6-pentylpyridine-2,4-diamine is CCCCCc1cc(NCC2CCOCC2)c([N+](=O)[O-])c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1.
What is the InChIKey of 2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-N-(oxan-4-ylmethyl)-6-pentylpyridine-2,4-diamine?
The InChIKey is QTFORRUGWVDFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O5/c1-4-5-6-7-27-20-30(33-21-24-16-18-41-19-17-24)31(36(37)38)32(34-27)35(22-25-8-12-28(39-2)13-9-25)23-26-10-14-29(40-3)15-11-26/h8-15,20,24H,4-7,16-19,21-23H2,1-3H3,(H,33,34).
What are the key properties of 2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-N-(oxan-4-ylmethyl)-6-pentylpyridine-2,4-diamine?
2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-N-(oxan-4-ylmethyl)-6-pentylpyridine-2,4-diamine has a molecular weight of 562.71 g/mol, XLogP of 6.78, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-N-(oxan-4-ylmethyl)-6-pentylpyridine-2,4-diamine is sourced from PubChem (CID 86642558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).