N,N-dimethyl-2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetamide

C24H30N4O3 — CID 6918573

IUPACN,N-dimethyl-2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetamide
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)N(C)C
InChIInChI=1S/C24H30N4O3/c1-17-14-19(11-12-20(17)15-25-24(31)26-16-22(29)27(2)3)23(30)28-13-7-6-9-18-8-4-5-10-21(18)28/h4-5,8,10-12,14H,6-7,9,13,15-16H2,1-3H3,(H2,25,26,31)
InChIKeyKJEZELOIMUVVFM-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.87
Rot. Bonds5

About N,N-dimethyl-2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetamide

N,N-dimethyl-2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetamide (PubChem CID 6918573) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is N,N-dimethyl-2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetamide
PubChem CID6918573
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC NameN,N-dimethyl-2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetamide
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)N(C)C
InChIInChI=1S/C24H30N4O3/c1-17-14-19(11-12-20(17)15-25-24(31)26-16-22(29)27(2)3)23(30)28-13-7-6-9-18-8-4-5-10-21(18)28/h4-5,8,10-12,14H,6-7,9,13,15-16H2,1-3H3,(H2,25,26,31)
InChIKeyKJEZELOIMUVVFM-UHFFFAOYSA-N
XLogP2.87
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetamide (CID 6918573) is N,N-dimethyl-2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetamide is Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)N(C)C.
What is the InChIKey of N,N-dimethyl-2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetamide?
The InChIKey is KJEZELOIMUVVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-17-14-19(11-12-20(17)15-25-24(31)26-16-22(29)27(2)3)23(30)28-13-7-6-9-18-8-4-5-10-21(18)28/h4-5,8,10-12,14H,6-7,9,13,15-16H2,1-3H3,(H2,25,26,31).
What are the key properties of N,N-dimethyl-2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetamide?
N,N-dimethyl-2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetamide has a molecular weight of 422.53 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetamide is sourced from PubChem (CID 6918573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).