[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone

C29H39N5O2 — CID 155198749

IUPAC[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCCCN(CCC)C(O)C1=Cc2ccc(C(=O)N3CCN(c4ccc(C)cc4)CC3)cc2N=C(N)C1
InChIInChI=1S/C29H39N5O2/c1-4-12-33(13-5-2)29(36)24-18-22-8-9-23(19-26(22)31-27(30)20-24)28(35)34-16-14-32(15-17-34)25-10-6-21(3)7-11-25/h6-11,18-19,29,36H,4-5,12-17,20H2,1-3H3,(H2,30,31)
InChIKeyQWFDVTCNOBHELM-UHFFFAOYSA-N
MW489.66 g/mol
LogP4.17
Rot. Bonds8

About [2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone

[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone (PubChem CID 155198749) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is [2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
PubChem CID155198749
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC Name[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCCCN(CCC)C(O)C1=Cc2ccc(C(=O)N3CCN(c4ccc(C)cc4)CC3)cc2N=C(N)C1
InChIInChI=1S/C29H39N5O2/c1-4-12-33(13-5-2)29(36)24-18-22-8-9-23(19-26(22)31-27(30)20-24)28(35)34-16-14-32(15-17-34)25-10-6-21(3)7-11-25/h6-11,18-19,29,36H,4-5,12-17,20H2,1-3H3,(H2,30,31)
InChIKeyQWFDVTCNOBHELM-UHFFFAOYSA-N
XLogP4.17
TPSA85.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[ethoxy(hydroxy)methyl]-3H-1-benzazepine-8-carboxylic acid
CID 155406733
(3S)-1-[3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylpyrrolidin-3-ol
CID 130471369
6-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-(2-hydroxyethyl)phthalazin-1-one
CID 138656433
ethyl 4-[4-(4-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079814
2-amino-8-[4-(3-hydroxy-4-phenylpyrrolidine-1-carbonyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 146531171
[4-[4-(diethylamino)phenyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 113078827
8-N-[4-(4-acetylpiperidin-1-yl)phenyl]-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 138492217
1-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 50896042
(4-amino-3-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 18069676
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 113080335
2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide
CID 51034409
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone (CID 155198749) is [2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone is CCCN(CCC)C(O)C1=Cc2ccc(C(=O)N3CCN(c4ccc(C)cc4)CC3)cc2N=C(N)C1.
What is the InChIKey of [2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is QWFDVTCNOBHELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-4-12-33(13-5-2)29(36)24-18-22-8-9-23(19-26(22)31-27(30)20-24)28(35)34-16-14-32(15-17-34)25-10-6-21(3)7-11-25/h6-11,18-19,29,36H,4-5,12-17,20H2,1-3H3,(H2,30,31).
What are the key properties of [2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 489.66 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 155198749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).