1-(4-aminopentyl)-3-methylurea;4-[2-[(7-methoxy-4-phenoxy-5H-1-benzazepin-8-yl)oxy]ethyl]morpholine

C30H43N5O5 — CID 142235110

IUPAC1-(4-aminopentyl)-3-methylurea;4-[2-[(7-methoxy-4-phenoxy-5H-1-benzazepin-8-yl)oxy]ethyl]morpholine
SMILESCNC(=O)NCCCC(C)N.COc1cc2c(cc1OCCN1CCOCC1)N=CC=C(Oc1ccccc1)C2
InChIInChI=1S/C23H26N2O4.C7H17N3O/c1-26-22-16-18-15-20(29-19-5-3-2-4-6-19)7-8-24-21(18)17-23(22)28-14-11-25-9-12-27-13-10-25;1-6(8)4-3-5-10-7(11)9-2/h2-8,16-17H,9-15H2,1H3;6H,3-5,8H2,1-2H3,(H2,9,10,11)
InChIKeyBLYYLXRPWZLDDO-UHFFFAOYSA-N
MW553.70 g/mol
LogP3.67
Rot. Bonds11

About 1-(4-aminopentyl)-3-methylurea;4-[2-[(7-methoxy-4-phenoxy-5H-1-benzazepin-8-yl)oxy]ethyl]morpholine

1-(4-aminopentyl)-3-methylurea;4-[2-[(7-methoxy-4-phenoxy-5H-1-benzazepin-8-yl)oxy]ethyl]morpholine (PubChem CID 142235110) has the molecular formula C30H43N5O5 and a molecular weight of 553.70 g/mol. Its IUPAC name is 1-(4-aminopentyl)-3-methylurea;4-[2-[(7-methoxy-4-phenoxy-5H-1-benzazepin-8-yl)oxy]ethyl]morpholine.

Molecular Properties

Compound Name1-(4-aminopentyl)-3-methylurea;4-[2-[(7-methoxy-4-phenoxy-5H-1-benzazepin-8-yl)oxy]ethyl]morpholine
PubChem CID142235110
Molecular FormulaC30H43N5O5
Molecular Weight553.70 g/mol
Exact Mass553.33
IUPAC Name1-(4-aminopentyl)-3-methylurea;4-[2-[(7-methoxy-4-phenoxy-5H-1-benzazepin-8-yl)oxy]ethyl]morpholine
SMILESCNC(=O)NCCCC(C)N.COc1cc2c(cc1OCCN1CCOCC1)N=CC=C(Oc1ccccc1)C2
InChIInChI=1S/C23H26N2O4.C7H17N3O/c1-26-22-16-18-15-20(29-19-5-3-2-4-6-19)7-8-24-21(18)17-23(22)28-14-11-25-9-12-27-13-10-25;1-6(8)4-3-5-10-7(11)9-2/h2-8,16-17H,9-15H2,1H3;6H,3-5,8H2,1-2H3,(H2,9,10,11)
InChIKeyBLYYLXRPWZLDDO-UHFFFAOYSA-N
XLogP3.67
TPSA119.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopentyl)-3-methylurea;4-[2-[(7-methoxy-4-phenoxy-5H-1-benzazepin-8-yl)oxy]ethyl]morpholine?
The IUPAC name of 1-(4-aminopentyl)-3-methylurea;4-[2-[(7-methoxy-4-phenoxy-5H-1-benzazepin-8-yl)oxy]ethyl]morpholine (CID 142235110) is 1-(4-aminopentyl)-3-methylurea;4-[2-[(7-methoxy-4-phenoxy-5H-1-benzazepin-8-yl)oxy]ethyl]morpholine.
What is the SMILES notation for 1-(4-aminopentyl)-3-methylurea;4-[2-[(7-methoxy-4-phenoxy-5H-1-benzazepin-8-yl)oxy]ethyl]morpholine?
The canonical SMILES for 1-(4-aminopentyl)-3-methylurea;4-[2-[(7-methoxy-4-phenoxy-5H-1-benzazepin-8-yl)oxy]ethyl]morpholine is CNC(=O)NCCCC(C)N.COc1cc2c(cc1OCCN1CCOCC1)N=CC=C(Oc1ccccc1)C2.
What is the InChIKey of 1-(4-aminopentyl)-3-methylurea;4-[2-[(7-methoxy-4-phenoxy-5H-1-benzazepin-8-yl)oxy]ethyl]morpholine?
The InChIKey is BLYYLXRPWZLDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4.C7H17N3O/c1-26-22-16-18-15-20(29-19-5-3-2-4-6-19)7-8-24-21(18)17-23(22)28-14-11-25-9-12-27-13-10-25;1-6(8)4-3-5-10-7(11)9-2/h2-8,16-17H,9-15H2,1H3;6H,3-5,8H2,1-2H3,(H2,9,10,11).
What are the key properties of 1-(4-aminopentyl)-3-methylurea;4-[2-[(7-methoxy-4-phenoxy-5H-1-benzazepin-8-yl)oxy]ethyl]morpholine?
1-(4-aminopentyl)-3-methylurea;4-[2-[(7-methoxy-4-phenoxy-5H-1-benzazepin-8-yl)oxy]ethyl]morpholine has a molecular weight of 553.70 g/mol, XLogP of 3.67, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopentyl)-3-methylurea;4-[2-[(7-methoxy-4-phenoxy-5H-1-benzazepin-8-yl)oxy]ethyl]morpholine is sourced from PubChem (CID 142235110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).