[4-(4-aminophenyl)-3-[3-[methyl(propyl)amino]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone

C30H38N4O2 — CID 59688607

IUPAC[4-(4-aminophenyl)-3-[3-[methyl(propyl)amino]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone
SMILESCCCN(C)CCCOc1cc(C(=O)N2CC[C@H](C)Nc3ccccc32)ccc1-c1ccc(N)cc1
InChIInChI=1S/C30H38N4O2/c1-4-17-33(3)18-7-20-36-29-21-24(12-15-26(29)23-10-13-25(31)14-11-23)30(35)34-19-16-22(2)32-27-8-5-6-9-28(27)34/h5-6,8-15,21-22,32H,4,7,16-20,31H2,1-3H3/t22-/m0/s1
InChIKeyDAENTENLMFWXLY-QFIPXVFZSA-N
MW486.66 g/mol
LogP5.90
Rot. Bonds9

About [4-(4-aminophenyl)-3-[3-[methyl(propyl)amino]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone

[4-(4-aminophenyl)-3-[3-[methyl(propyl)amino]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone (PubChem CID 59688607) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is [4-(4-aminophenyl)-3-[3-[methyl(propyl)amino]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone.

Molecular Properties

Compound Name[4-(4-aminophenyl)-3-[3-[methyl(propyl)amino]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone
PubChem CID59688607
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC Name[4-(4-aminophenyl)-3-[3-[methyl(propyl)amino]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone
SMILESCCCN(C)CCCOc1cc(C(=O)N2CC[C@H](C)Nc3ccccc32)ccc1-c1ccc(N)cc1
InChIInChI=1S/C30H38N4O2/c1-4-17-33(3)18-7-20-36-29-21-24(12-15-26(29)23-10-13-25(31)14-11-23)30(35)34-19-16-22(2)32-27-8-5-6-9-28(27)34/h5-6,8-15,21-22,32H,4,7,16-20,31H2,1-3H3/t22-/m0/s1
InChIKeyDAENTENLMFWXLY-QFIPXVFZSA-N
XLogP5.90
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-aminophenyl)-3-[3-[methyl(propyl)amino]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone?
The IUPAC name of [4-(4-aminophenyl)-3-[3-[methyl(propyl)amino]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone (CID 59688607) is [4-(4-aminophenyl)-3-[3-[methyl(propyl)amino]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone.
What is the SMILES notation for [4-(4-aminophenyl)-3-[3-[methyl(propyl)amino]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone?
The canonical SMILES for [4-(4-aminophenyl)-3-[3-[methyl(propyl)amino]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone is CCCN(C)CCCOc1cc(C(=O)N2CC[C@H](C)Nc3ccccc32)ccc1-c1ccc(N)cc1.
What is the InChIKey of [4-(4-aminophenyl)-3-[3-[methyl(propyl)amino]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone?
The InChIKey is DAENTENLMFWXLY-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H38N4O2/c1-4-17-33(3)18-7-20-36-29-21-24(12-15-26(29)23-10-13-25(31)14-11-23)30(35)34-19-16-22(2)32-27-8-5-6-9-28(27)34/h5-6,8-15,21-22,32H,4,7,16-20,31H2,1-3H3/t22-/m0/s1.
What are the key properties of [4-(4-aminophenyl)-3-[3-[methyl(propyl)amino]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone?
[4-(4-aminophenyl)-3-[3-[methyl(propyl)amino]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone has a molecular weight of 486.66 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminophenyl)-3-[3-[methyl(propyl)amino]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone is sourced from PubChem (CID 59688607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).