butanedioic acid;4-[1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]benzonitrile

C23H26ClN3O4 — CID 70375703

IUPACbutanedioic acid;4-[1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]benzonitrile
SMILESCC(Nc1c(Cl)ccc2c1CCNCC2)c1ccc(C#N)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C19H20ClN3.C4H6O4/c1-13(15-4-2-14(12-21)3-5-15)23-19-17-9-11-22-10-8-16(17)6-7-18(19)20;5-3(6)1-2-4(7)8/h2-7,13,22-23H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyVKJUNXGFAWOWKQ-UHFFFAOYSA-N
MW443.93 g/mol
LogP4.01
Rot. Bonds6

About butanedioic acid;4-[1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]benzonitrile

butanedioic acid;4-[1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]benzonitrile (PubChem CID 70375703) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is butanedioic acid;4-[1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Namebutanedioic acid;4-[1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]benzonitrile
PubChem CID70375703
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC Namebutanedioic acid;4-[1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]benzonitrile
SMILESCC(Nc1c(Cl)ccc2c1CCNCC2)c1ccc(C#N)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C19H20ClN3.C4H6O4/c1-13(15-4-2-14(12-21)3-5-15)23-19-17-9-11-22-10-8-16(17)6-7-18(19)20;5-3(6)1-2-4(7)8/h2-7,13,22-23H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyVKJUNXGFAWOWKQ-UHFFFAOYSA-N
XLogP4.01
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;4-[1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]benzonitrile?
The IUPAC name of butanedioic acid;4-[1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]benzonitrile (CID 70375703) is butanedioic acid;4-[1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for butanedioic acid;4-[1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]benzonitrile?
The canonical SMILES for butanedioic acid;4-[1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]benzonitrile is CC(Nc1c(Cl)ccc2c1CCNCC2)c1ccc(C#N)cc1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;4-[1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]benzonitrile?
The InChIKey is VKJUNXGFAWOWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3.C4H6O4/c1-13(15-4-2-14(12-21)3-5-15)23-19-17-9-11-22-10-8-16(17)6-7-18(19)20;5-3(6)1-2-4(7)8/h2-7,13,22-23H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;4-[1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]benzonitrile?
butanedioic acid;4-[1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]benzonitrile has a molecular weight of 443.93 g/mol, XLogP of 4.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;4-[1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 70375703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).