1-(3,4-dihydro-2H-chromen-3-yl)-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]urea

C23H29FN4O2 — CID 22580825

IUPAC1-(3,4-dihydro-2H-chromen-3-yl)-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]urea
SMILESO=C(NCCCN1CCN(c2ccccc2F)CC1)NC1COc2ccccc2C1
InChIInChI=1S/C23H29FN4O2/c24-20-7-2-3-8-21(20)28-14-12-27(13-15-28)11-5-10-25-23(29)26-19-16-18-6-1-4-9-22(18)30-17-19/h1-4,6-9,19H,5,10-17H2,(H2,25,26,29)
InChIKeyRVIZXVQFEITBCS-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.64
Rot. Bonds6

About 1-(3,4-dihydro-2H-chromen-3-yl)-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]urea

1-(3,4-dihydro-2H-chromen-3-yl)-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]urea (PubChem CID 22580825) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-3-yl)-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-3-yl)-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]urea
PubChem CID22580825
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name1-(3,4-dihydro-2H-chromen-3-yl)-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]urea
SMILESO=C(NCCCN1CCN(c2ccccc2F)CC1)NC1COc2ccccc2C1
InChIInChI=1S/C23H29FN4O2/c24-20-7-2-3-8-21(20)28-14-12-27(13-15-28)11-5-10-25-23(29)26-19-16-18-6-1-4-9-22(18)30-17-19/h1-4,6-9,19H,5,10-17H2,(H2,25,26,29)
InChIKeyRVIZXVQFEITBCS-UHFFFAOYSA-N
XLogP2.64
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea
CID 71611619
1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 71611910
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-methoxy-phenyl)-urea
CID 11363006
1-(4-(3-Morpholinopropoxy)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 25014776
1-(2-(2-Fluorobenzyloxy)phenyl)piperazine
CID 45483446
N-(2-(7-(((R)-1-(4-(3-(2-methoxybenzyloxy)propoxy)phenyl)-6-oxopiperazin-2-yl)methoxy)-2,3,4,4a-tetrahydroquinolin-1(8aH)-yl)ethyl)acetamide
CID 52944649
N-(2-(7-(((R)-1-(4-(3-(2-methoxybenzyloxy)propoxy)phenyl)piperazin-2-yl)methoxy)-2,3,4,4a-tetrahydroquinolin-1(8aH)-yl)ethyl)acetamide
CID 52949576
N-(2-Ethoxyphenyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide
CID 6469538
N-benzyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
CID 6625603
4-(2-ethoxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 9115659
N-[(2-methoxyphenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 9156652
2-ethyl-N-(4-methylbenzyl)-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
CID 16018085

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-3-yl)-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]urea?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-3-yl)-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]urea (CID 22580825) is 1-(3,4-dihydro-2H-chromen-3-yl)-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]urea.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-3-yl)-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]urea?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-3-yl)-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]urea is O=C(NCCCN1CCN(c2ccccc2F)CC1)NC1COc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-3-yl)-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]urea?
The InChIKey is RVIZXVQFEITBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c24-20-7-2-3-8-21(20)28-14-12-27(13-15-28)11-5-10-25-23(29)26-19-16-18-6-1-4-9-22(18)30-17-19/h1-4,6-9,19H,5,10-17H2,(H2,25,26,29).
What are the key properties of 1-(3,4-dihydro-2H-chromen-3-yl)-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]urea?
1-(3,4-dihydro-2H-chromen-3-yl)-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]urea has a molecular weight of 412.51 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-3-yl)-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]urea is sourced from PubChem (CID 22580825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).