1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(4-methoxybutan-2-yl)urea

C18H29FN4O2 — CID 47092725

IUPAC1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(4-methoxybutan-2-yl)urea
SMILESCOCCC(C)NC(=O)Nc1ccc(N2CCCN(C)CC2)c(F)c1
InChIInChI=1S/C18H29FN4O2/c1-14(7-12-25-3)20-18(24)21-15-5-6-17(16(19)13-15)23-9-4-8-22(2)10-11-23/h5-6,13-14H,4,7-12H2,1-3H3,(H2,20,21,24)
InChIKeyRLEBXRKTHLRGHR-UHFFFAOYSA-N
MW352.45 g/mol
LogP2.51
Rot. Bonds6

About 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(4-methoxybutan-2-yl)urea

1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(4-methoxybutan-2-yl)urea (PubChem CID 47092725) has the molecular formula C18H29FN4O2 and a molecular weight of 352.45 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(4-methoxybutan-2-yl)urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(4-methoxybutan-2-yl)urea
PubChem CID47092725
Molecular FormulaC18H29FN4O2
Molecular Weight352.45 g/mol
Exact Mass352.23
IUPAC Name1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(4-methoxybutan-2-yl)urea
SMILESCOCCC(C)NC(=O)Nc1ccc(N2CCCN(C)CC2)c(F)c1
InChIInChI=1S/C18H29FN4O2/c1-14(7-12-25-3)20-18(24)21-15-5-6-17(16(19)13-15)23-9-4-8-22(2)10-11-23/h5-6,13-14H,4,7-12H2,1-3H3,(H2,20,21,24)
InChIKeyRLEBXRKTHLRGHR-UHFFFAOYSA-N
XLogP2.51
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate;hydrochloride
CID 47002515
1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[(2S)-4-methyl-2-morpholin-4-ylpentyl]urea
CID 52518349
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea
CID 47264829
methyl N-(3-fluoro-4-piperidin-1-ylphenyl)carbamate
CID 90707355
1-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]urea
CID 124721453
1-(4-chlorophenyl)-3-[(2S)-4-methoxybutan-2-yl]urea
CID 124872443
1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 51118030
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-methylpentanamide
CID 61174610
1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
CID 47050945
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-oxobutanamide
CID 54867208
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(2-methoxyethyl)urea
CID 94189672

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(4-methoxybutan-2-yl)urea?
The IUPAC name of 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(4-methoxybutan-2-yl)urea (CID 47092725) is 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(4-methoxybutan-2-yl)urea.
What is the SMILES notation for 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(4-methoxybutan-2-yl)urea?
The canonical SMILES for 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(4-methoxybutan-2-yl)urea is COCCC(C)NC(=O)Nc1ccc(N2CCCN(C)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(4-methoxybutan-2-yl)urea?
The InChIKey is RLEBXRKTHLRGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O2/c1-14(7-12-25-3)20-18(24)21-15-5-6-17(16(19)13-15)23-9-4-8-22(2)10-11-23/h5-6,13-14H,4,7-12H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(4-methoxybutan-2-yl)urea?
1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(4-methoxybutan-2-yl)urea has a molecular weight of 352.45 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(4-methoxybutan-2-yl)urea is sourced from PubChem (CID 47092725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).