butanedioic acid;7-chloro-N-(1-phenylmethoxypropan-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C24H31ClN2O5 — CID 66706479

IUPACbutanedioic acid;7-chloro-N-(1-phenylmethoxypropan-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCC(COCc1ccccc1)Nc1c(Cl)ccc2c1CCNCC2.O=C(O)CCC(=O)O
InChIInChI=1S/C20H25ClN2O.C4H6O4/c1-15(13-24-14-16-5-3-2-4-6-16)23-20-18-10-12-22-11-9-17(18)7-8-19(20)21;5-3(6)1-2-4(7)8/h2-8,15,22-23H,9-14H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyHHUCDQXKMWXLDU-UHFFFAOYSA-N
MW462.97 g/mol
LogP3.98
Rot. Bonds9

About butanedioic acid;7-chloro-N-(1-phenylmethoxypropan-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

butanedioic acid;7-chloro-N-(1-phenylmethoxypropan-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 66706479) has the molecular formula C24H31ClN2O5 and a molecular weight of 462.97 g/mol. Its IUPAC name is butanedioic acid;7-chloro-N-(1-phenylmethoxypropan-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Namebutanedioic acid;7-chloro-N-(1-phenylmethoxypropan-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID66706479
Molecular FormulaC24H31ClN2O5
Molecular Weight462.97 g/mol
Exact Mass462.19
IUPAC Namebutanedioic acid;7-chloro-N-(1-phenylmethoxypropan-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCC(COCc1ccccc1)Nc1c(Cl)ccc2c1CCNCC2.O=C(O)CCC(=O)O
InChIInChI=1S/C20H25ClN2O.C4H6O4/c1-15(13-24-14-16-5-3-2-4-6-16)23-20-18-10-12-22-11-9-17(18)7-8-19(20)21;5-3(6)1-2-4(7)8/h2-8,15,22-23H,9-14H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyHHUCDQXKMWXLDU-UHFFFAOYSA-N
XLogP3.98
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.97
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze butanedioic acid;7-chloro-N-(1-phenylmethoxypropan-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine with MolForge

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Related Compounds

butanedioic acid;7-chloro-N-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 66706484
butanedioic acid;7-chloro-N-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 89147580
butanedioic acid;7-chloro-N-[(2-fluoro-4-phenoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 66707109
4-methoxy-N-(1-phenylmethoxypropan-2-yl)piperidine-4-carboxamide
CID 119804070
5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)oxy]-1-phenylpentan-2-one
CID 58073955
3-amino-2-methyl-N-(1-phenylmethoxypropan-2-yl)butanamide
CID 120501631
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one
CID 66706432
ethyl 3-[[(2R)-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 175699812
N-(1-phenylmethoxypropan-2-yl)piperidine-3-carboxamide
CID 119335297
2-amino-N-(1-phenylmethoxypropan-2-yl)acetamide
CID 119335277
methyl 2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-2-phenylacetate;hydrochloride
CID 67386561
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;7-chloro-N-(1-phenylmethoxypropan-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of butanedioic acid;7-chloro-N-(1-phenylmethoxypropan-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 66706479) is butanedioic acid;7-chloro-N-(1-phenylmethoxypropan-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for butanedioic acid;7-chloro-N-(1-phenylmethoxypropan-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for butanedioic acid;7-chloro-N-(1-phenylmethoxypropan-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is CC(COCc1ccccc1)Nc1c(Cl)ccc2c1CCNCC2.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;7-chloro-N-(1-phenylmethoxypropan-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is HHUCDQXKMWXLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O.C4H6O4/c1-15(13-24-14-16-5-3-2-4-6-16)23-20-18-10-12-22-11-9-17(18)7-8-19(20)21;5-3(6)1-2-4(7)8/h2-8,15,22-23H,9-14H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;7-chloro-N-(1-phenylmethoxypropan-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
butanedioic acid;7-chloro-N-(1-phenylmethoxypropan-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 462.97 g/mol, XLogP of 3.98, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;7-chloro-N-(1-phenylmethoxypropan-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 66706479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).