1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-nitrophenyl)urea

C21H27N5O3 — CID 47092617

IUPAC1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-nitrophenyl)urea
SMILESCN1CCCN(Cc2ccc(CNC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C21H27N5O3/c1-24-10-3-11-25(13-12-24)16-18-8-6-17(7-9-18)15-22-21(27)23-19-4-2-5-20(14-19)26(28)29/h2,4-9,14H,3,10-13,15-16H2,1H3,(H2,22,23,27)
InChIKeyBJIRZJIBJGKDTL-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.05
Rot. Bonds6

About 1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-nitrophenyl)urea

1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-nitrophenyl)urea (PubChem CID 47092617) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-nitrophenyl)urea
PubChem CID47092617
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-nitrophenyl)urea
SMILESCN1CCCN(Cc2ccc(CNC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C21H27N5O3/c1-24-10-3-11-25(13-12-24)16-18-8-6-17(7-9-18)15-22-21(27)23-19-4-2-5-20(14-19)26(28)29/h2,4-9,14H,3,10-13,15-16H2,1H3,(H2,22,23,27)
InChIKeyBJIRZJIBJGKDTL-UHFFFAOYSA-N
XLogP3.05
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
CID 16608517
1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea
CID 24626894
1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 24626912
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 38283099
1-[(3-fluorophenyl)methyl]-3-(3-nitrophenyl)urea
CID 108898481
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-nitrophenyl)urea
CID 27733728
4-[(4-ethoxyphenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 27165112
2-[(3-methylphenyl)carbamoylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 38743284
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-nitrophenyl)benzamide
CID 93491882
2-(4-nitrophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide
CID 34454824
4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524357
N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-nitrophenyl)urea (CID 47092617) is 1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-nitrophenyl)urea is CN1CCCN(Cc2ccc(CNC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of 1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-nitrophenyl)urea?
The InChIKey is BJIRZJIBJGKDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-24-10-3-11-25(13-12-24)16-18-8-6-17(7-9-18)15-22-21(27)23-19-4-2-5-20(14-19)26(28)29/h2,4-9,14H,3,10-13,15-16H2,1H3,(H2,22,23,27).
What are the key properties of 1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-nitrophenyl)urea?
1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-nitrophenyl)urea has a molecular weight of 397.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 47092617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).