1-N-[(E)-1-[2-amino-8-[4-(4,4-dimethyl-2-methylidenepentyl)phenyl]-3H-1-benzazepin-4-yl]but-1-enyl]-1-N-propylprop-2-ene-1,2-diamine

C34H46N4 — CID 131969299

IUPAC1-N-[(E)-1-[2-amino-8-[4-(4,4-dimethyl-2-methylidenepentyl)phenyl]-3H-1-benzazepin-4-yl]but-1-enyl]-1-N-propylprop-2-ene-1,2-diamine
SMILESC=C(N)CN(CCC)/C(=C/CC)C1=Cc2ccc(-c3ccc(CC(=C)CC(C)(C)C)cc3)cc2N=C(N)C1
InChIInChI=1S/C34H46N4/c1-8-10-32(38(17-9-2)23-25(4)35)30-19-29-16-15-28(20-31(29)37-33(36)21-30)27-13-11-26(12-14-27)18-24(3)22-34(5,6)7/h10-16,19-20H,3-4,8-9,17-18,21-23,35H2,1-2,5-7H3,(H2,36,37)/b32-10+
InChIKeyJNEHDHSMAKYYCJ-INRUPRTJSA-N
MW510.77 g/mol
LogP8.14
Rot. Bonds11

About 1-N-[(E)-1-[2-amino-8-[4-(4,4-dimethyl-2-methylidenepentyl)phenyl]-3H-1-benzazepin-4-yl]but-1-enyl]-1-N-propylprop-2-ene-1,2-diamine

1-N-[(E)-1-[2-amino-8-[4-(4,4-dimethyl-2-methylidenepentyl)phenyl]-3H-1-benzazepin-4-yl]but-1-enyl]-1-N-propylprop-2-ene-1,2-diamine (PubChem CID 131969299) has the molecular formula C34H46N4 and a molecular weight of 510.77 g/mol. Its IUPAC name is 1-N-[(E)-1-[2-amino-8-[4-(4,4-dimethyl-2-methylidenepentyl)phenyl]-3H-1-benzazepin-4-yl]but-1-enyl]-1-N-propylprop-2-ene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(E)-1-[2-amino-8-[4-(4,4-dimethyl-2-methylidenepentyl)phenyl]-3H-1-benzazepin-4-yl]but-1-enyl]-1-N-propylprop-2-ene-1,2-diamine
PubChem CID131969299
Molecular FormulaC34H46N4
Molecular Weight510.77 g/mol
Exact Mass510.37
IUPAC Name1-N-[(E)-1-[2-amino-8-[4-(4,4-dimethyl-2-methylidenepentyl)phenyl]-3H-1-benzazepin-4-yl]but-1-enyl]-1-N-propylprop-2-ene-1,2-diamine
SMILESC=C(N)CN(CCC)/C(=C/CC)C1=Cc2ccc(-c3ccc(CC(=C)CC(C)(C)C)cc3)cc2N=C(N)C1
InChIInChI=1S/C34H46N4/c1-8-10-32(38(17-9-2)23-25(4)35)30-19-29-16-15-28(20-31(29)37-33(36)21-30)27-13-11-26(12-14-27)18-24(3)22-34(5,6)7/h10-16,19-20H,3-4,8-9,17-18,21-23,35H2,1-2,5-7H3,(H2,36,37)/b32-10+
InChIKeyJNEHDHSMAKYYCJ-INRUPRTJSA-N
XLogP8.14
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.77
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(dipropylamino)but-1-enyl]-8-(3-fluoro-4-pent-1-en-2-ylphenyl)-3H-1-benzazepin-2-amine
CID 129058536
2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid
CID 50943463
2-[[(Z)-1-[5-[2-amino-4-[(Z)-1-(dipropylamino)but-1-enyl]-3H-1-benzazepin-8-yl]-2-formylphenyl]prop-1-en-2-yl]-methylamino]acetamide
CID 145394151
2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide
CID 131968950
3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid
CID 90348231
2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
4-[1-(dipropylamino)ethenyl]-8-(5-ethyl-3-pyridinyl)-3H-1-benzazepin-2-amine
CID 131968939
8-(3,4-dihydro-2H-thiochromen-7-yl)-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-2-amine
CID 142606449
4-[1-[butyl(propyl)amino]propa-1,2-dienyl]-8-(4-ethenylphenyl)-3H-1-benzazepin-2-amine
CID 129058441
2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126712959
benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
CID 50943618
[ethyl(methyl)amino]methyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
CID 58228544

Frequently Asked Questions

What is the IUPAC name of 1-N-[(E)-1-[2-amino-8-[4-(4,4-dimethyl-2-methylidenepentyl)phenyl]-3H-1-benzazepin-4-yl]but-1-enyl]-1-N-propylprop-2-ene-1,2-diamine?
The IUPAC name of 1-N-[(E)-1-[2-amino-8-[4-(4,4-dimethyl-2-methylidenepentyl)phenyl]-3H-1-benzazepin-4-yl]but-1-enyl]-1-N-propylprop-2-ene-1,2-diamine (CID 131969299) is 1-N-[(E)-1-[2-amino-8-[4-(4,4-dimethyl-2-methylidenepentyl)phenyl]-3H-1-benzazepin-4-yl]but-1-enyl]-1-N-propylprop-2-ene-1,2-diamine.
What is the SMILES notation for 1-N-[(E)-1-[2-amino-8-[4-(4,4-dimethyl-2-methylidenepentyl)phenyl]-3H-1-benzazepin-4-yl]but-1-enyl]-1-N-propylprop-2-ene-1,2-diamine?
The canonical SMILES for 1-N-[(E)-1-[2-amino-8-[4-(4,4-dimethyl-2-methylidenepentyl)phenyl]-3H-1-benzazepin-4-yl]but-1-enyl]-1-N-propylprop-2-ene-1,2-diamine is C=C(N)CN(CCC)/C(=C/CC)C1=Cc2ccc(-c3ccc(CC(=C)CC(C)(C)C)cc3)cc2N=C(N)C1.
What is the InChIKey of 1-N-[(E)-1-[2-amino-8-[4-(4,4-dimethyl-2-methylidenepentyl)phenyl]-3H-1-benzazepin-4-yl]but-1-enyl]-1-N-propylprop-2-ene-1,2-diamine?
The InChIKey is JNEHDHSMAKYYCJ-INRUPRTJSA-N. The full InChI is InChI=1S/C34H46N4/c1-8-10-32(38(17-9-2)23-25(4)35)30-19-29-16-15-28(20-31(29)37-33(36)21-30)27-13-11-26(12-14-27)18-24(3)22-34(5,6)7/h10-16,19-20H,3-4,8-9,17-18,21-23,35H2,1-2,5-7H3,(H2,36,37)/b32-10+.
What are the key properties of 1-N-[(E)-1-[2-amino-8-[4-(4,4-dimethyl-2-methylidenepentyl)phenyl]-3H-1-benzazepin-4-yl]but-1-enyl]-1-N-propylprop-2-ene-1,2-diamine?
1-N-[(E)-1-[2-amino-8-[4-(4,4-dimethyl-2-methylidenepentyl)phenyl]-3H-1-benzazepin-4-yl]but-1-enyl]-1-N-propylprop-2-ene-1,2-diamine has a molecular weight of 510.77 g/mol, XLogP of 8.14, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(E)-1-[2-amino-8-[4-(4,4-dimethyl-2-methylidenepentyl)phenyl]-3H-1-benzazepin-4-yl]but-1-enyl]-1-N-propylprop-2-ene-1,2-diamine is sourced from PubChem (CID 131969299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).