1-[2-[[(3E)-3-[(6Z)-2-(aminomethyl)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]carbamoylamino]ethyl]-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea

C24H30FN5O3 — CID 143763771

IUPAC1-[2-[[(3E)-3-[(6Z)-2-(aminomethyl)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]carbamoylamino]ethyl]-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea
SMILESC=C(/C=c1/c(CN)ccc/c1=C/C)NC(=O)NCCN(C)C(=O)NCc1cccc(F)c1O
InChIInChI=1S/C24H30FN5O3/c1-4-17-7-5-8-18(14-26)20(17)13-16(2)29-23(32)27-11-12-30(3)24(33)28-15-19-9-6-10-21(25)22(19)31/h4-10,13,31H,2,11-12,14-15,26H2,1,3H3,(H,28,33)(H2,27,29,32)/b17-4-,20-13+
InChIKeyZEBOZZAUKDJLQH-NGONXZNLSA-N
MW455.53 g/mol
LogP1.23
Rot. Bonds8

About 1-[2-[[(3E)-3-[(6Z)-2-(aminomethyl)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]carbamoylamino]ethyl]-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea

1-[2-[[(3E)-3-[(6Z)-2-(aminomethyl)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]carbamoylamino]ethyl]-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea (PubChem CID 143763771) has the molecular formula C24H30FN5O3 and a molecular weight of 455.53 g/mol. Its IUPAC name is 1-[2-[[(3E)-3-[(6Z)-2-(aminomethyl)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]carbamoylamino]ethyl]-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-[2-[[(3E)-3-[(6Z)-2-(aminomethyl)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]carbamoylamino]ethyl]-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea
PubChem CID143763771
Molecular FormulaC24H30FN5O3
Molecular Weight455.53 g/mol
Exact Mass455.23
IUPAC Name1-[2-[[(3E)-3-[(6Z)-2-(aminomethyl)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]carbamoylamino]ethyl]-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea
SMILESC=C(/C=c1/c(CN)ccc/c1=C/C)NC(=O)NCCN(C)C(=O)NCc1cccc(F)c1O
InChIInChI=1S/C24H30FN5O3/c1-4-17-7-5-8-18(14-26)20(17)13-16(2)29-23(32)27-11-12-30(3)24(33)28-15-19-9-6-10-21(25)22(19)31/h4-10,13,31H,2,11-12,14-15,26H2,1,3H3,(H,28,33)(H2,27,29,32)/b17-4-,20-13+
InChIKeyZEBOZZAUKDJLQH-NGONXZNLSA-N
XLogP1.23
TPSA119.72 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(3E)-3-[(6Z)-2-(aminomethyl)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]carbamoylamino]ethyl]-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea?
The IUPAC name of 1-[2-[[(3E)-3-[(6Z)-2-(aminomethyl)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]carbamoylamino]ethyl]-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea (CID 143763771) is 1-[2-[[(3E)-3-[(6Z)-2-(aminomethyl)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]carbamoylamino]ethyl]-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 1-[2-[[(3E)-3-[(6Z)-2-(aminomethyl)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]carbamoylamino]ethyl]-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 1-[2-[[(3E)-3-[(6Z)-2-(aminomethyl)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]carbamoylamino]ethyl]-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea is C=C(/C=c1/c(CN)ccc/c1=C/C)NC(=O)NCCN(C)C(=O)NCc1cccc(F)c1O.
What is the InChIKey of 1-[2-[[(3E)-3-[(6Z)-2-(aminomethyl)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]carbamoylamino]ethyl]-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea?
The InChIKey is ZEBOZZAUKDJLQH-NGONXZNLSA-N. The full InChI is InChI=1S/C24H30FN5O3/c1-4-17-7-5-8-18(14-26)20(17)13-16(2)29-23(32)27-11-12-30(3)24(33)28-15-19-9-6-10-21(25)22(19)31/h4-10,13,31H,2,11-12,14-15,26H2,1,3H3,(H,28,33)(H2,27,29,32)/b17-4-,20-13+.
What are the key properties of 1-[2-[[(3E)-3-[(6Z)-2-(aminomethyl)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]carbamoylamino]ethyl]-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea?
1-[2-[[(3E)-3-[(6Z)-2-(aminomethyl)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]carbamoylamino]ethyl]-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea has a molecular weight of 455.53 g/mol, XLogP of 1.23, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(3E)-3-[(6Z)-2-(aminomethyl)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]carbamoylamino]ethyl]-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 143763771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).