[4-[2-amino-4-[(dipropylamino)methyl]-3H-1-benzazepin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C29H39N5O — CID 137392569

IUPAC[4-[2-amino-4-[(dipropylamino)methyl]-3H-1-benzazepin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCCN(CCC)CC1=Cc2ccc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)cc2N=C(N)C1
InChIInChI=1S/C29H39N5O/c1-4-12-33(13-5-2)21-22-18-26-11-10-25(20-27(26)31-28(30)19-22)23-6-8-24(9-7-23)29(35)34-16-14-32(3)15-17-34/h6-11,18,20H,4-5,12-17,19,21H2,1-3H3,(H2,30,31)
InChIKeyVAURLJRVNNECJN-UHFFFAOYSA-N
MW473.67 g/mol
LogP4.64
Rot. Bonds8

About [4-[2-amino-4-[(dipropylamino)methyl]-3H-1-benzazepin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[2-amino-4-[(dipropylamino)methyl]-3H-1-benzazepin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 137392569) has the molecular formula C29H39N5O and a molecular weight of 473.67 g/mol. Its IUPAC name is [4-[2-amino-4-[(dipropylamino)methyl]-3H-1-benzazepin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-amino-4-[(dipropylamino)methyl]-3H-1-benzazepin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID137392569
Molecular FormulaC29H39N5O
Molecular Weight473.67 g/mol
Exact Mass473.32
IUPAC Name[4-[2-amino-4-[(dipropylamino)methyl]-3H-1-benzazepin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCCN(CCC)CC1=Cc2ccc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)cc2N=C(N)C1
InChIInChI=1S/C29H39N5O/c1-4-12-33(13-5-2)21-22-18-26-11-10-25(20-27(26)31-28(30)19-22)23-6-8-24(9-7-23)29(35)34-16-14-32(3)15-17-34/h6-11,18,20H,4-5,12-17,19,21H2,1-3H3,(H2,30,31)
InChIKeyVAURLJRVNNECJN-UHFFFAOYSA-N
XLogP4.64
TPSA65.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.67
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 51033411
2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 51033965
2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide
CID 51034409
2-amino-8-[4-(3-hydroxy-4-phenylpyrrolidine-1-carbonyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 146531171
2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 161321208
[4-[(2-amino-2-oxoethyl)-propylcarbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]-tert-butylcarbamic acid
CID 67087694
2-amino-8-[4-[(3S)-3-phenylpiperazine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 146531120
2-(aminodiazenyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carbohydrazide
CID 129058550
2-(aminodiazenyl)-N-(3-nitrosopropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 129058540
2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
2-amino-N-(3-hydroxy-2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 129058523
[4-(3-aminophenyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 91665654

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-[(dipropylamino)methyl]-3H-1-benzazepin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[2-amino-4-[(dipropylamino)methyl]-3H-1-benzazepin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 137392569) is [4-[2-amino-4-[(dipropylamino)methyl]-3H-1-benzazepin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[2-amino-4-[(dipropylamino)methyl]-3H-1-benzazepin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[2-amino-4-[(dipropylamino)methyl]-3H-1-benzazepin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CCCN(CCC)CC1=Cc2ccc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)cc2N=C(N)C1.
What is the InChIKey of [4-[2-amino-4-[(dipropylamino)methyl]-3H-1-benzazepin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VAURLJRVNNECJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O/c1-4-12-33(13-5-2)21-22-18-26-11-10-25(20-27(26)31-28(30)19-22)23-6-8-24(9-7-23)29(35)34-16-14-32(3)15-17-34/h6-11,18,20H,4-5,12-17,19,21H2,1-3H3,(H2,30,31).
What are the key properties of [4-[2-amino-4-[(dipropylamino)methyl]-3H-1-benzazepin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[2-amino-4-[(dipropylamino)methyl]-3H-1-benzazepin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 473.67 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-[(dipropylamino)methyl]-3H-1-benzazepin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 137392569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).