2-[4-[5-[4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)phenoxy]pentoxy]phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine

C27H36N4O2 — CID 127041641

IUPAC2-[4-[5-[4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)phenoxy]pentoxy]phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESc1cc(C2=NCCCCN2)ccc1OCCCCCOc1ccc(C2=NCCCCN2)cc1
InChIInChI=1S/C27H36N4O2/c1(6-20-32-24-12-8-22(9-13-24)26-28-16-2-3-17-29-26)7-21-33-25-14-10-23(11-15-25)27-30-18-4-5-19-31-27/h8-15H,1-7,16-21H2,(H,28,29)(H,30,31)
InChIKeyNNBJGIMSPGFRKC-UHFFFAOYSA-N
MW448.61 g/mol
LogP4.57
Rot. Bonds10

About 2-[4-[5-[4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)phenoxy]pentoxy]phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine

2-[4-[5-[4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)phenoxy]pentoxy]phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine (PubChem CID 127041641) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[4-[5-[4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)phenoxy]pentoxy]phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine.

Molecular Properties

Compound Name2-[4-[5-[4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)phenoxy]pentoxy]phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine
PubChem CID127041641
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name2-[4-[5-[4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)phenoxy]pentoxy]phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESc1cc(C2=NCCCCN2)ccc1OCCCCCOc1ccc(C2=NCCCCN2)cc1
InChIInChI=1S/C27H36N4O2/c1(6-20-32-24-12-8-22(9-13-24)26-28-16-2-3-17-29-26)7-21-33-25-14-10-23(11-15-25)27-30-18-4-5-19-31-27/h8-15H,1-7,16-21H2,(H,28,29)(H,30,31)
InChIKeyNNBJGIMSPGFRKC-UHFFFAOYSA-N
XLogP4.57
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[5-[4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)phenoxy]pentoxy]phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine with MolForge

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Launch Full Analysis

Related Compounds

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CID 110540504
2-[4-(2-phenylethoxy)phenyl]-1,4,5,6-tetrahydropyrimidine
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2-[4-(2-methoxyethoxy)phenyl]-4,5-dihydro-1H-imidazole
CID 82242139
2-[4-[6-[4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1-benzofuran-2-yl]phenoxy]hexoxy]phenyl]-4,5-dihydro-1H-imidazole
CID 11318412
2-phenyl-4,5,6,7-tetrahydro-1H-1,3-diazepine
CID 576157
2-[4-[6-[4-(1-benzofuran-2-yl)phenoxy]hexoxy]phenyl]-4,5-dihydro-1H-imidazole
CID 141119932
2-[4-[(4-tert-butylphenoxy)methyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 82240172
potassium 7-(diaminomethylideneamino)heptyl-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenoxy]propylamino]azanide
CID 145198515
2,6-bis[[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]methyl]pyridine;dihydrochloride
CID 70695580
[4-[[5-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-2-pyridinyl]oxy]phenyl]methanamine
CID 123401647
2-[4-[3-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzofuran-2-yl]phenoxy]propoxy]phenyl]-4,5-dihydro-1H-imidazole
CID 11306162
4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]ethyl]morpholine
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)phenoxy]pentoxy]phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The IUPAC name of 2-[4-[5-[4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)phenoxy]pentoxy]phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine (CID 127041641) is 2-[4-[5-[4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)phenoxy]pentoxy]phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine.
What is the SMILES notation for 2-[4-[5-[4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)phenoxy]pentoxy]phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The canonical SMILES for 2-[4-[5-[4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)phenoxy]pentoxy]phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine is c1cc(C2=NCCCCN2)ccc1OCCCCCOc1ccc(C2=NCCCCN2)cc1.
What is the InChIKey of 2-[4-[5-[4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)phenoxy]pentoxy]phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The InChIKey is NNBJGIMSPGFRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1(6-20-32-24-12-8-22(9-13-24)26-28-16-2-3-17-29-26)7-21-33-25-14-10-23(11-15-25)27-30-18-4-5-19-31-27/h8-15H,1-7,16-21H2,(H,28,29)(H,30,31).
What are the key properties of 2-[4-[5-[4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)phenoxy]pentoxy]phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine?
2-[4-[5-[4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)phenoxy]pentoxy]phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine has a molecular weight of 448.61 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)phenoxy]pentoxy]phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine is sourced from PubChem (CID 127041641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).