3-(carbamoylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-phenoxyphenyl)propanamide

C25H25N3O5 — CID 4797821

IUPAC3-(carbamoylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-phenoxyphenyl)propanamide
SMILESNC(=O)NC(CC(=O)Nc1ccc2c(c1)OCCCO2)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H25N3O5/c26-25(30)28-21(17-6-4-9-20(14-17)33-19-7-2-1-3-8-19)16-24(29)27-18-10-11-22-23(15-18)32-13-5-12-31-22/h1-4,6-11,14-15,21H,5,12-13,16H2,(H,27,29)(H3,26,28,30)
InChIKeyBOAJBYQBELCZIY-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.38
Rot. Bonds7

About 3-(carbamoylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-phenoxyphenyl)propanamide

3-(carbamoylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-phenoxyphenyl)propanamide (PubChem CID 4797821) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-(carbamoylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-phenoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(carbamoylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-phenoxyphenyl)propanamide
PubChem CID4797821
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name3-(carbamoylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-phenoxyphenyl)propanamide
SMILESNC(=O)NC(CC(=O)Nc1ccc2c(c1)OCCCO2)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H25N3O5/c26-25(30)28-21(17-6-4-9-20(14-17)33-19-7-2-1-3-8-19)16-24(29)27-18-10-11-22-23(15-18)32-13-5-12-31-22/h1-4,6-11,14-15,21H,5,12-13,16H2,(H,27,29)(H3,26,28,30)
InChIKeyBOAJBYQBELCZIY-UHFFFAOYSA-N
XLogP4.38
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(carbamoylamino)-N-(3-chlorophenyl)-3-(3-phenoxyphenyl)propanamide
CID 9412253
(3R)-3-(carbamoylamino)-N-(4-ethylphenyl)-3-(3-phenoxyphenyl)propanamide
CID 9213620
(3S)-3-(carbamoylamino)-N-(3-methylsulfanylphenyl)-3-(3-phenoxyphenyl)propanamide
CID 9402974
(3R)-3-(carbamoylamino)-N-(6-morpholin-4-yl-3-pyridinyl)-3-(3-phenoxyphenyl)propanamide
CID 34444234
(3R)-3-(carbamoylamino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-phenoxyphenyl)propanamide
CID 34192223
3-(carbamoylamino)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-phenoxyphenyl)propanamide
CID 85484955
N-(6-anilino-3-pyridinyl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide
CID 146152381
(3S)-3-(carbamoylamino)-N-cyclopentyl-3-(3-phenoxyphenyl)propanamide
CID 9215141
(3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)-N-piperidin-1-ylpropanamide
CID 9271549
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylbutanamide
CID 2948413
(2-amino-2-oxoethyl) (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
CID 8008898
N-(3-aminobutyl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide
CID 119496074

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-phenoxyphenyl)propanamide?
The IUPAC name of 3-(carbamoylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-phenoxyphenyl)propanamide (CID 4797821) is 3-(carbamoylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-phenoxyphenyl)propanamide.
What is the SMILES notation for 3-(carbamoylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-phenoxyphenyl)propanamide?
The canonical SMILES for 3-(carbamoylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-phenoxyphenyl)propanamide is NC(=O)NC(CC(=O)Nc1ccc2c(c1)OCCCO2)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3-(carbamoylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-phenoxyphenyl)propanamide?
The InChIKey is BOAJBYQBELCZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c26-25(30)28-21(17-6-4-9-20(14-17)33-19-7-2-1-3-8-19)16-24(29)27-18-10-11-22-23(15-18)32-13-5-12-31-22/h1-4,6-11,14-15,21H,5,12-13,16H2,(H,27,29)(H3,26,28,30).
What are the key properties of 3-(carbamoylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-phenoxyphenyl)propanamide?
3-(carbamoylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-phenoxyphenyl)propanamide has a molecular weight of 447.49 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-phenoxyphenyl)propanamide is sourced from PubChem (CID 4797821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).