(4-aminophenyl)-[4-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]piperidin-1-yl]methanone

C27H35N3O2 — CID 89304766

IUPAC(4-aminophenyl)-[4-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]piperidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CCC(COc3ccc4c(c3)CCN(CC3CC3)CC4)CC2)cc1
InChIInChI=1S/C27H35N3O2/c28-25-6-3-23(4-7-25)27(31)30-15-9-21(10-16-30)19-32-26-8-5-22-11-13-29(18-20-1-2-20)14-12-24(22)17-26/h3-8,17,20-21H,1-2,9-16,18-19,28H2
InChIKeyZZZHJYVACHXKHI-UHFFFAOYSA-N
MW433.60 g/mol
LogP4.01
Rot. Bonds6

About (4-aminophenyl)-[4-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]piperidin-1-yl]methanone

(4-aminophenyl)-[4-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]piperidin-1-yl]methanone (PubChem CID 89304766) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is (4-aminophenyl)-[4-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-aminophenyl)-[4-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]piperidin-1-yl]methanone
PubChem CID89304766
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name(4-aminophenyl)-[4-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]piperidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CCC(COc3ccc4c(c3)CCN(CC3CC3)CC4)CC2)cc1
InChIInChI=1S/C27H35N3O2/c28-25-6-3-23(4-7-25)27(31)30-15-9-21(10-16-30)19-32-26-8-5-22-11-13-29(18-20-1-2-20)14-12-24(22)17-26/h3-8,17,20-21H,1-2,9-16,18-19,28H2
InChIKeyZZZHJYVACHXKHI-UHFFFAOYSA-N
XLogP4.01
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(cyclopropylmethoxy)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645875
(4-aminopiperidin-1-yl)-[4-(cyclohexylmethoxy)phenyl]methanone
CID 119376325
[4-(phenoxymethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 110638786
(3-amino-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 81093481
cyclohexyl-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone
CID 53150344
2-[1-(2,3-dihydro-1H-indene-5-carbonyl)piperidin-4-yl]acetamide
CID 86996686
morpholin-4-yl-[4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methoxy]phenyl]methanone
CID 53150425
[4-[[1-(3-chlorobenzoyl)piperidin-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 53150363
[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 110639067
[4-[[1-(2-chlorobenzoyl)piperidin-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 53150391
[4-[(7-cyclopentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)oxymethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 142911923
[4-amino-3-(cyclopropylmethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286442

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[4-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]piperidin-1-yl]methanone?
The IUPAC name of (4-aminophenyl)-[4-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]piperidin-1-yl]methanone (CID 89304766) is (4-aminophenyl)-[4-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-aminophenyl)-[4-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-aminophenyl)-[4-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]piperidin-1-yl]methanone is Nc1ccc(C(=O)N2CCC(COc3ccc4c(c3)CCN(CC3CC3)CC4)CC2)cc1.
What is the InChIKey of (4-aminophenyl)-[4-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]piperidin-1-yl]methanone?
The InChIKey is ZZZHJYVACHXKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c28-25-6-3-23(4-7-25)27(31)30-15-9-21(10-16-30)19-32-26-8-5-22-11-13-29(18-20-1-2-20)14-12-24(22)17-26/h3-8,17,20-21H,1-2,9-16,18-19,28H2.
What are the key properties of (4-aminophenyl)-[4-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]piperidin-1-yl]methanone?
(4-aminophenyl)-[4-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]piperidin-1-yl]methanone has a molecular weight of 433.60 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[4-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 89304766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).