1-[(2R,3S)-4-[ethyl-[3-(4-fluorophenyl)propyl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyl-2H-tetrazol-1-ium-5-yl)phenyl]urea

C24H33FN7O2+ — CID 140784813

IUPAC1-[(2R,3S)-4-[ethyl-[3-(4-fluorophenyl)propyl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyl-2H-tetrazol-1-ium-5-yl)phenyl]urea
SMILESCCN(CCCc1ccc(F)cc1)C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nn[nH][n+]2C)c1
InChIInChI=1S/C24H32FN7O2/c1-4-32(14-6-7-18-10-12-20(25)13-11-18)16-22(33)17(2)26-24(34)27-21-9-5-8-19(15-21)23-28-29-30-31(23)3/h5,8-13,15,17,22,33H,4,6-7,14,16H2,1-3H3,(H2,26,27,34)/p+1/t17-,22+/m1/s1
InChIKeyPEKYRUYJONXHSA-VGSWGCGISA-O
MW470.57 g/mol
LogP2.26
Rot. Bonds11

About 1-[(2R,3S)-4-[ethyl-[3-(4-fluorophenyl)propyl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyl-2H-tetrazol-1-ium-5-yl)phenyl]urea

1-[(2R,3S)-4-[ethyl-[3-(4-fluorophenyl)propyl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyl-2H-tetrazol-1-ium-5-yl)phenyl]urea (PubChem CID 140784813) has the molecular formula C24H33FN7O2+ and a molecular weight of 470.57 g/mol. Its IUPAC name is 1-[(2R,3S)-4-[ethyl-[3-(4-fluorophenyl)propyl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyl-2H-tetrazol-1-ium-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(2R,3S)-4-[ethyl-[3-(4-fluorophenyl)propyl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyl-2H-tetrazol-1-ium-5-yl)phenyl]urea
PubChem CID140784813
Molecular FormulaC24H33FN7O2+
Molecular Weight470.57 g/mol
Exact Mass470.27
IUPAC Name1-[(2R,3S)-4-[ethyl-[3-(4-fluorophenyl)propyl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyl-2H-tetrazol-1-ium-5-yl)phenyl]urea
SMILESCCN(CCCc1ccc(F)cc1)C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nn[nH][n+]2C)c1
InChIInChI=1S/C24H32FN7O2/c1-4-32(14-6-7-18-10-12-20(25)13-11-18)16-22(33)17(2)26-24(34)27-21-9-5-8-19(15-21)23-28-29-30-31(23)3/h5,8-13,15,17,22,33H,4,6-7,14,16H2,1-3H3,(H2,26,27,34)/p+1/t17-,22+/m1/s1
InChIKeyPEKYRUYJONXHSA-VGSWGCGISA-O
XLogP2.26
TPSA110.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-4-[ethyl-[3-(4-fluorophenyl)propyl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyl-2H-tetrazol-1-ium-5-yl)phenyl]urea?
The IUPAC name of 1-[(2R,3S)-4-[ethyl-[3-(4-fluorophenyl)propyl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyl-2H-tetrazol-1-ium-5-yl)phenyl]urea (CID 140784813) is 1-[(2R,3S)-4-[ethyl-[3-(4-fluorophenyl)propyl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyl-2H-tetrazol-1-ium-5-yl)phenyl]urea.
What is the SMILES notation for 1-[(2R,3S)-4-[ethyl-[3-(4-fluorophenyl)propyl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyl-2H-tetrazol-1-ium-5-yl)phenyl]urea?
The canonical SMILES for 1-[(2R,3S)-4-[ethyl-[3-(4-fluorophenyl)propyl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyl-2H-tetrazol-1-ium-5-yl)phenyl]urea is CCN(CCCc1ccc(F)cc1)C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nn[nH][n+]2C)c1.
What is the InChIKey of 1-[(2R,3S)-4-[ethyl-[3-(4-fluorophenyl)propyl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyl-2H-tetrazol-1-ium-5-yl)phenyl]urea?
The InChIKey is PEKYRUYJONXHSA-VGSWGCGISA-O. The full InChI is InChI=1S/C24H32FN7O2/c1-4-32(14-6-7-18-10-12-20(25)13-11-18)16-22(33)17(2)26-24(34)27-21-9-5-8-19(15-21)23-28-29-30-31(23)3/h5,8-13,15,17,22,33H,4,6-7,14,16H2,1-3H3,(H2,26,27,34)/p+1/t17-,22+/m1/s1.
What are the key properties of 1-[(2R,3S)-4-[ethyl-[3-(4-fluorophenyl)propyl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyl-2H-tetrazol-1-ium-5-yl)phenyl]urea?
1-[(2R,3S)-4-[ethyl-[3-(4-fluorophenyl)propyl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyl-2H-tetrazol-1-ium-5-yl)phenyl]urea has a molecular weight of 470.57 g/mol, XLogP of 2.26, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-4-[ethyl-[3-(4-fluorophenyl)propyl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyl-2H-tetrazol-1-ium-5-yl)phenyl]urea is sourced from PubChem (CID 140784813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).