2-amino-8-(morpholine-4-carbonyl)-N-[(4-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide

C26H29N5O6 — CID 176640047

IUPAC2-amino-8-(morpholine-4-carbonyl)-N-[(4-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(OCc1ccc([N+](=O)[O-])cc1)C(=O)C1=Cc2ccc(C(=O)N3CCOCC3)cc2N=C(N)C1
InChIInChI=1S/C26H29N5O6/c1-2-9-30(37-17-18-3-7-22(8-4-18)31(34)35)26(33)21-14-19-5-6-20(15-23(19)28-24(27)16-21)25(32)29-10-12-36-13-11-29/h3-8,14-15H,2,9-13,16-17H2,1H3,(H2,27,28)
InChIKeyBWCQYUXGLYIHJM-UHFFFAOYSA-N
MW507.55 g/mol
LogP3.21
Rot. Bonds8

About 2-amino-8-(morpholine-4-carbonyl)-N-[(4-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide

2-amino-8-(morpholine-4-carbonyl)-N-[(4-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 176640047) has the molecular formula C26H29N5O6 and a molecular weight of 507.55 g/mol. Its IUPAC name is 2-amino-8-(morpholine-4-carbonyl)-N-[(4-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-(morpholine-4-carbonyl)-N-[(4-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide
PubChem CID176640047
Molecular FormulaC26H29N5O6
Molecular Weight507.55 g/mol
Exact Mass507.21
IUPAC Name2-amino-8-(morpholine-4-carbonyl)-N-[(4-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(OCc1ccc([N+](=O)[O-])cc1)C(=O)C1=Cc2ccc(C(=O)N3CCOCC3)cc2N=C(N)C1
InChIInChI=1S/C26H29N5O6/c1-2-9-30(37-17-18-3-7-22(8-4-18)31(34)35)26(33)21-14-19-5-6-20(15-23(19)28-24(27)16-21)25(32)29-10-12-36-13-11-29/h3-8,14-15H,2,9-13,16-17H2,1H3,(H2,27,28)
InChIKeyBWCQYUXGLYIHJM-UHFFFAOYSA-N
XLogP3.21
TPSA140.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide
CID 167106987
2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one
CID 1450875
2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide
CID 131968950
benzyl 6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138475760
(4-formamidophenyl)methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 155426353
2-amino-N-(2-aminoethoxy)-8-[anilino(hydroxy)methyl]-N-propyl-3H-1-benzazepine-4-carboxamide
CID 167207475
N-[3-(morpholine-4-carbonyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 42628397
2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126712959
[4-[2-amino-4-[(dipropylamino)methyl]-3H-1-benzazepin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 137392569
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate
CID 158838903
(5E)-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126167414

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(morpholine-4-carbonyl)-N-[(4-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-(morpholine-4-carbonyl)-N-[(4-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide (CID 176640047) is 2-amino-8-(morpholine-4-carbonyl)-N-[(4-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-(morpholine-4-carbonyl)-N-[(4-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-(morpholine-4-carbonyl)-N-[(4-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide is CCCN(OCc1ccc([N+](=O)[O-])cc1)C(=O)C1=Cc2ccc(C(=O)N3CCOCC3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-(morpholine-4-carbonyl)-N-[(4-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is BWCQYUXGLYIHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O6/c1-2-9-30(37-17-18-3-7-22(8-4-18)31(34)35)26(33)21-14-19-5-6-20(15-23(19)28-24(27)16-21)25(32)29-10-12-36-13-11-29/h3-8,14-15H,2,9-13,16-17H2,1H3,(H2,27,28).
What are the key properties of 2-amino-8-(morpholine-4-carbonyl)-N-[(4-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-(morpholine-4-carbonyl)-N-[(4-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 507.55 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(morpholine-4-carbonyl)-N-[(4-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 176640047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).